# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound6-mar206

_audit_creation_date             2006-03-01T10:38:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H80 Cl2 Mg2 N4 O2 P2'
_chemical_formula_sum            'C58 H80 Cl2 Mg2 N4 O2 P2'
_chemical_formula_weight         1046.72
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9301(2)
_cell_length_b                   11.0289(3)
_cell_length_c                   16.2637(5)
_cell_angle_alpha                76.778(2)
_cell_angle_beta                 84.155(2)
_cell_angle_gamma                68.586(2)
_cell_volume                     1451.39(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14553
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      26.022
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.350357E-1
_diffrn_orient_matrix_ub_12      -0.521583E-1
_diffrn_orient_matrix_ub_13      0.520443E-1
_diffrn_orient_matrix_ub_21      0.991327E-1
_diffrn_orient_matrix_ub_22      -0.790934E-1
_diffrn_orient_matrix_ub_23      -0.41389E-2
_diffrn_orient_matrix_ub_31      0.584757E-1
_diffrn_orient_matrix_ub_32      0.305483E-1
_diffrn_orient_matrix_ub_33      0.355695E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_number            21660
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             5662
_reflns_number_gt                4710
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0476P)²+0.9080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5662
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.046

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl 0.60180(7) 0.60465(5) 0.46670(3) 0.04091(15) Uani 1 1 d . . .
P P 0.51226(6) 0.45814(5) 0.13551(3) 0.02505(13) Uani 1 1 d . . .
Mg Mg 0.44312(8) 0.52739(6) 0.39403(4) 0.02809(16) Uani 1 1 d . . .
O O 0.22047(18) 0.66981(17) 0.39812(10) 0.0517(4) Uani 1 1 d . . .
N1 N 0.5091(2) 0.58200(15) 0.26645(9) 0.0299(4) Uani 1 1 d . . .
N2 N 0.4540(2) 0.39681(15) 0.31688(9) 0.0288(3) Uani 1 1 d . . .
C1 C 0.3304(2) 0.42502(18) 0.12285(11) 0.0266(4) Uani 1 1 d . . .
C2 C 0.1829(2) 0.5232(2) 0.13451(13) 0.0403(5) Uani 1 1 d . . .
H2 H 0.1805 0.6007 0.1516 0.048 Uiso 1 1 calc R . .
C3 C 0.0398(3) 0.5090(3) 0.12153(15) 0.0511(6) Uani 1 1 d . . .
H3 H -0.0597 0.5755 0.1314 0.061 Uiso 1 1 calc R . .
C4 C 0.0408(3) 0.3991(3) 0.09439(15) 0.0497(6) Uani 1 1 d . . .
H4 H -0.0574 0.3899 0.0851 0.06 Uiso 1 1 calc R . .
C5 C 0.1852(3) 0.3033(2) 0.08103(15) 0.0452(5) Uani 1 1 d . . .
H5 H 0.1866 0.2279 0.0616 0.054 Uiso 1 1 calc R . .
C6 C 0.3285(2) 0.3150(2) 0.09547(13) 0.0339(4) Uani 1 1 d . . .
H6 H 0.4273 0.2469 0.0866 0.041 Uiso 1 1 calc R . .
C7 C 0.6793(2) 0.30037(18) 0.13618(11) 0.0254(4) Uani 1 1 d . . .
C8 C 0.7199(2) 0.2560(2) 0.06006(12) 0.0341(4) Uani 1 1 d . . .
H8 H 0.6559 0.3036 0.0118 0.041 Uiso 1 1 calc R . .
C9 C 0.8528(3) 0.1433(2) 0.05473(14) 0.0431(5) Uani 1 1 d . . .
H9 H 0.8784 0.1133 0.003 0.052 Uiso 1 1 calc R . .
C10 C 0.9484(2) 0.0741(2) 0.12384(15) 0.0427(5) Uani 1 1 d . . .
H10 H 1.0382 -0.0043 0.1201 0.051 Uiso 1 1 calc R . .
C11 C 0.9130(2) 0.1191(2) 0.19840(14) 0.0379(5) Uani 1 1 d . . .
H11 H 0.9801 0.0729 0.2457 0.045 Uiso 1 1 calc R . .
C12 C 0.7796(2) 0.2319(2) 0.20456(12) 0.0314(4) Uani 1 1 d . . .
H12 H 0.7565 0.2626 0.2561 0.038 Uiso 1 1 calc R . .
C13 C 0.4914(2) 0.47569(17) 0.24945(11) 0.0244(4) Uani 1 1 d . . .
C14 C 0.5524(2) 0.68109(18) 0.20272(11) 0.0299(4) Uani 1 1 d . . .
H14 H 0.6123 0.6376 0.1556 0.036 Uiso 1 1 calc R . .
C15 C 0.4046(3) 0.7975(2) 0.16649(14) 0.0418(5) Uani 1 1 d . . .
H15A H 0.3412 0.8391 0.2128 0.05 Uiso 1 1 calc R . .
H15B H 0.3361 0.7643 0.1401 0.05 Uiso 1 1 calc R . .
C16 C 0.4505(3) 0.9018(2) 0.10065(14) 0.0469(6) Uani 1 1 d . . .
H16A H 0.5048 0.8628 0.0517 0.056 Uiso 1 1 calc R . .
H16B H 0.352 0.9779 0.0804 0.056 Uiso 1 1 calc R . .
C17 C 0.5618(3) 0.9508(2) 0.13790(14) 0.0470(6) Uani 1 1 d . . .
H17A H 0.5961 1.0136 0.0932 0.056 Uiso 1 1 calc R . .
H17B H 0.5031 0.9993 0.1824 0.056 Uiso 1 1 calc R . .
C18 C 0.7079(3) 0.8368(2) 0.17502(15) 0.0483(6) Uani 1 1 d . . .
H18A H 0.774 0.8711 0.2022 0.058 Uiso 1 1 calc R . .
H18B H 0.7737 0.7955 0.1291 0.058 Uiso 1 1 calc R . .
C19 C 0.6627(3) 0.7310(2) 0.24021(13) 0.0400(5) Uani 1 1 d . . .
H19A H 0.7616 0.6553 0.2604 0.048 Uiso 1 1 calc R . .
H19B H 0.6078 0.7693 0.2894 0.048 Uiso 1 1 calc R . .
C20 C 0.4319(2) 0.27238(18) 0.31513(11) 0.0281(4) Uani 1 1 d . . .
H20 H 0.4636 0.2519 0.2577 0.034 Uiso 1 1 calc R . .
C21 C 0.2568(2) 0.2834(2) 0.33338(13) 0.0345(4) Uani 1 1 d . . .
H21A H 0.1871 0.3575 0.2915 0.041 Uiso 1 1 calc R . .
H21B H 0.2242 0.3036 0.3902 0.041 Uiso 1 1 calc R . .
C22 C 0.2337(3) 0.1539(2) 0.32947(14) 0.0416(5) Uani 1 1 d . . .
H22A H 0.1208 0.162 0.345 0.05 Uiso 1 1 calc R . .
H22B H 0.2542 0.1393 0.2709 0.05 Uiso 1 1 calc R . .
C23 C 0.3463(3) 0.0343(2) 0.38884(14) 0.0433(5) Uani 1 1 d . . .
H23A H 0.3121 0.0407 0.448 0.052 Uiso 1 1 calc R . .
H23B H 0.3378 -0.0483 0.379 0.052 Uiso 1 1 calc R . .
C24 C 0.5197(3) 0.0261(2) 0.37620(13) 0.0375(5) Uani 1 1 d . . .
H24A H 0.5599 0.0039 0.3205 0.045 Uiso 1 1 calc R . .
H24B H 0.586 -0.0462 0.4203 0.045 Uiso 1 1 calc R . .
C25 C 0.5380(2) 0.15714(18) 0.38054(12) 0.0306(4) Uani 1 1 d . . .
H25A H 0.6519 0.1493 0.3697 0.037 Uiso 1 1 calc R . .
H25B H 0.507 0.1756 0.4378 0.037 Uiso 1 1 calc R . .
C26 C 0.0922(3) 0.6913(4) 0.3459(2) 0.0867(11) Uani 1 1 d . . .
H26A H 0.0817 0.6055 0.3444 0.104 Uiso 1 1 calc R . .
H26B H 0.1115 0.7349 0.2876 0.104 Uiso 1 1 calc R . .
C27 C -0.0570(4) 0.7787(4) 0.3829(3) 0.0967(12) Uani 1 1 d . . .
H27A H -0.1252 0.8477 0.3381 0.116 Uiso 1 1 calc R . .
H27B H -0.1202 0.7259 0.4159 0.116 Uiso 1 1 calc R . .
C28 C 0.0030(4) 0.8399(4) 0.4386(2) 0.0891(11) Uani 1 1 d . . .
H28A H 0.018 0.9228 0.4068 0.107 Uiso 1 1 calc R . .
H28B H -0.0726 0.8606 0.4866 0.107 Uiso 1 1 calc R . .
C29 C 0.1576(3) 0.7380(3) 0.46820(19) 0.0688(8) Uani 1 1 d . . .
H29A H 0.2317 0.7794 0.4809 0.083 Uiso 1 1 calc R . .
H29B H 0.142 0.6753 0.5197 0.083 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl Mg 2.4113(8) . ?
Cl Mg 2.4787(8) 2_666 ?
P C1 1.8301(19) . ?
P C7 1.8309(18) . ?
P C13 1.8905(17) . ?
Mg O 2.0409(16) . ?
Mg N2 2.0875(16) . ?
Mg N1 2.1105(16) . ?
Mg Cl 2.4787(8) 2_666 ?
O C26 1.413(3) . ?
O C29 1.461(3) . ?
N1 C13 1.330(2) . ?
N1 C14 1.458(2) . ?
N2 C13 1.331(2) . ?
N2 C20 1.463(2) . ?
C1 C6 1.391(3) . ?
C1 C2 1.395(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.95 . ?
C3 C4 1.379(4) . ?
C3 H3 0.95 . ?
C4 C5 1.371(3) . ?
C4 H4 0.95 . ?
C5 C6 1.380(3) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.391(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.383(3) . ?
C8 H8 0.95 . ?
C9 C10 1.379(3) . ?
C9 H9 0.95 . ?
C10 C11 1.378(3) . ?
C10 H10 0.95 . ?
C11 C12 1.388(3) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C14 C15 1.521(3) . ?
C14 C19 1.522(3) . ?
C14 H14 1 . ?
C15 C16 1.527(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.521(3) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.505(3) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.530(3) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.527(3) . ?
C20 C25 1.534(3) . ?
C20 H20 1 . ?
C21 C22 1.532(3) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.526(3) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.513(3) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C25 1.530(3) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.494(4) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.485(5) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.468(4) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mg Cl Mg 93.03(3) . 2_666 ?
C1 P C7 105.73(8) . . ?
C1 P C13 101.78(8) . . ?
C7 P C13 103.81(8) . . ?
O Mg N2 112.87(7) . . ?
O Mg N1 100.37(7) . . ?
N2 Mg N1 64.17(6) . . ?
O Mg Cl 101.71(6) . . ?
N2 Mg Cl 144.36(6) . . ?
N1 Mg Cl 102.24(5) . . ?
O Mg Cl 92.06(6) . 2_666 ?
N2 Mg Cl 99.78(5) . 2_666 ?
N1 Mg Cl 162.56(5) . 2_666 ?
Cl Mg Cl 86.97(3) . 2_666 ?
C26 O C29 109.18(19) . . ?
C26 O Mg 124.34(16) . . ?
C29 O Mg 124.58(15) . . ?
C13 N1 C14 123.48(15) . . ?
C13 N1 Mg 90.46(11) . . ?
C14 N1 Mg 146.00(12) . . ?
C13 N2 C20 124.36(15) . . ?
C13 N2 Mg 91.42(11) . . ?
C20 N2 Mg 144.19(12) . . ?
C6 C1 C2 117.73(18) . . ?
C6 C1 P 124.79(14) . . ?
C2 C1 P 117.23(15) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 118.35(17) . . ?
C12 C7 P 123.57(14) . . ?
C8 C7 P 117.56(14) . . ?
C9 C8 C7 120.36(19) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.57(19) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.72(19) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.18(19) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.75(18) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
N1 C13 N2 113.84(15) . . ?
N1 C13 P 117.87(13) . . ?
N2 C13 P 128.23(13) . . ?
N1 C14 C15 111.74(17) . . ?
N1 C14 C19 110.10(15) . . ?
C15 C14 C19 110.04(16) . . ?
N1 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
C19 C14 H14 108.3 . . ?
C14 C15 C16 111.57(18) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108 . . ?
C17 C16 C15 110.80(18) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 111.15(18) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108 . . ?
C17 C18 C19 111.9(2) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C14 C19 C18 111.21(17) . . ?
C14 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C14 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108 . . ?
N2 C20 C21 111.34(15) . . ?
N2 C20 C25 110.74(15) . . ?
C21 C20 C25 108.67(15) . . ?
N2 C20 H20 108.7 . . ?
C21 C20 H20 108.7 . . ?
C25 C20 H20 108.7 . . ?
C20 C21 C22 111.12(17) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108 . . ?
C23 C22 C21 111.73(17) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 112.20(17) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 111.75(17) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C20 110.64(16) . . ?
C24 C25 H25A 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
O C26 C27 106.9(2) . . ?
O C26 H26A 110.3 . . ?
C27 C26 H26A 110.3 . . ?
O C26 H26B 110.3 . . ?
C27 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
C28 C27 C26 104.2(3) . . ?
C28 C27 H27A 110.9 . . ?
C26 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
C26 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C29 C28 C27 104.1(3) . . ?
C29 C28 H28A 110.9 . . ?
C27 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
C27 C28 H28B 110.9 . . ?
H28A C28 H28B 109 . . ?
O C29 C28 104.6(2) . . ?
O C29 H29A 110.8 . . ?
C28 C29 H29A 110.8 . . ?
O C29 H29B 110.8 . . ?
C28 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
_database_code_depnum_ccdc_archive 'CCDC 996734'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound7-bmd_cy2p_mg

_audit_creation_date             2011-10-08T20:09:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H108 Br2 Mg2 N4 O2 P2'
_chemical_formula_sum            'C58 H108 Br2 Mg2 N4 O2 P2'
_chemical_formula_weight         1163.86
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6349(14)
_cell_length_b                   11.1469(9)
_cell_length_c                   16.5610(19)
_cell_angle_alpha                88.234(3)
_cell_angle_beta                 79.663(4)
_cell_angle_gamma                67.527(11)
_cell_volume                     1615.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    26626
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_T_max  0.784

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.958865E-1
_diffrn_orient_matrix_ub_12      0.719834E-1
_diffrn_orient_matrix_ub_13      -0.95244E-2
_diffrn_orient_matrix_ub_21      -0.398586E-1
_diffrn_orient_matrix_ub_22      0.103989E-1
_diffrn_orient_matrix_ub_23      0.605051E-1
_diffrn_orient_matrix_ub_31      0.475653E-1
_diffrn_orient_matrix_ub_32      0.644344E-1
_diffrn_orient_matrix_ub_33      0.47247E-2
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_number            19523
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             6791
_reflns_number_gt                4905
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Both ethyl groups of the coordination ether are disordered and were
 modelled over two positions with C-C bonds restrained to be equal
 using the SADI command
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0537P)²+0.6564P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6791
_refine_ls_number_parameters     353
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.06

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br 0.42720(4) 0.89683(3) 0.953957(17) 0.04491(12) Uani 1 1 d . . .
P P 0.63852(7) 1.14577(7) 0.64901(4) 0.02658(16) Uani 1 1 d . . .
Mg Mg 0.63143(10) 0.98938(9) 0.89624(5) 0.0329(2) Uani 1 1 d . . .
O O 0.8413(3) 0.8562(2) 0.91308(14) 0.0582(6) Uani 1 1 d DU . .
N1 N 0.6451(3) 1.1421(2) 0.82524(13) 0.0335(5) Uani 1 1 d . . .
N2 N 0.6458(2) 0.9633(2) 0.76905(13) 0.0300(5) Uani 1 1 d . . .
C1 C 0.6448(3) 1.0820(3) 0.75641(15) 0.0274(6) Uani 1 1 d . A .
C2 C 0.6535(3) 1.2699(3) 0.82714(17) 0.0402(7) Uani 1 1 d . A .
H2 H 0.662 1.3001 0.7696 0.048 Uiso 1 1 calc R . .
C3 C 0.5110(4) 1.3696(3) 0.8792(2) 0.0512(8) Uani 1 1 d . . .
H3A H 0.5022 1.3428 0.9369 0.061 Uiso 1 1 calc R A .
H3B H 0.4192 1.3734 0.8587 0.061 Uiso 1 1 calc R . .
C4 C 0.5194(5) 1.5040(3) 0.8759(2) 0.0746(12) Uani 1 1 d . A .
H4A H 0.5193 1.5337 0.8189 0.09 Uiso 1 1 calc R . .
H4B H 0.428 1.5665 0.9116 0.09 Uiso 1 1 calc R . .
C5 C 0.6596(6) 1.5018(4) 0.9033(3) 0.0803(14) Uani 1 1 d . . .
H5A H 0.6518 1.4854 0.9627 0.096 Uiso 1 1 calc R A .
H5B H 0.6662 1.5879 0.8953 0.096 Uiso 1 1 calc R . .
C6 C 0.8034(5) 1.3989(4) 0.8569(3) 0.0745(12) Uani 1 1 d . A .
H6A H 0.8919 1.3951 0.8809 0.089 Uiso 1 1 calc R . .
H6B H 0.8203 1.4226 0.7989 0.089 Uiso 1 1 calc R . .
C7 C 0.7926(4) 1.2644(3) 0.8603(2) 0.0544(9) Uani 1 1 d . . .
H7A H 0.886 1.1998 0.8273 0.065 Uiso 1 1 calc R A .
H7B H 0.7852 1.2369 0.9178 0.065 Uiso 1 1 calc R . .
C8 C 0.6391(3) 0.8790(3) 0.70523(16) 0.0318(6) Uani 1 1 d . A .
H8 H 0.6891 0.8994 0.6512 0.038 Uiso 1 1 calc R . .
C9 C 0.4780(4) 0.8994(3) 0.6996(2) 0.0560(9) Uani 1 1 d . . .
H9A H 0.4231 0.9906 0.6863 0.067 Uiso 1 1 calc R A .
H9B H 0.4254 0.8838 0.7535 0.067 Uiso 1 1 calc R . .
C10 C 0.4721(4) 0.8087(3) 0.6340(2) 0.0620(10) Uani 1 1 d . A .
H10A H 0.3645 0.822 0.6341 0.074 Uiso 1 1 calc R . .
H10B H 0.5152 0.8302 0.5793 0.074 Uiso 1 1 calc R . .
C11 C 0.5618(4) 0.6671(3) 0.6496(2) 0.0487(8) Uani 1 1 d . . .
H11A H 0.5114 0.6424 0.7012 0.058 Uiso 1 1 calc R A .
H11B H 0.5629 0.611 0.6041 0.058 Uiso 1 1 calc R . .
C12 C 0.7225(4) 0.6466(3) 0.6560(2) 0.0559(9) Uani 1 1 d . A .
H12A H 0.7761 0.6615 0.6022 0.067 Uiso 1 1 calc R . .
H12B H 0.7769 0.5555 0.6698 0.067 Uiso 1 1 calc R . .
C13 C 0.7271(3) 0.7383(3) 0.7217(2) 0.0468(8) Uani 1 1 d . . .
H13A H 0.6826 0.7176 0.7764 0.056 Uiso 1 1 calc R A .
H13B H 0.8346 0.7248 0.7224 0.056 Uiso 1 1 calc R . .
C14 C 0.4723(3) 1.3049(3) 0.66751(17) 0.0314(6) Uani 1 1 d . . .
H14 H 0.4987 1.3654 0.6994 0.038 Uiso 1 1 calc R . .
C15 C 0.3314(3) 1.2875(3) 0.7163(2) 0.0509(9) Uani 1 1 d . . .
H15A H 0.3074 1.2245 0.6863 0.061 Uiso 1 1 calc R . .
H15B H 0.353 1.252 0.7702 0.061 Uiso 1 1 calc R . .
C16 C 0.1942(4) 1.4167(4) 0.7294(3) 0.0726(12) Uani 1 1 d . . .
H16A H 0.1041 1.4026 0.7603 0.087 Uiso 1 1 calc R . .
H16B H 0.2158 1.4777 0.7626 0.087 Uiso 1 1 calc R . .
C17 C 0.1586(3) 1.4760(3) 0.6482(3) 0.0605(10) Uani 1 1 d . . .
H17A H 0.1259 1.4196 0.6175 0.073 Uiso 1 1 calc R . .
H17B H 0.0734 1.562 0.6587 0.073 Uiso 1 1 calc R . .
C18 C 0.2960(4) 1.4915(3) 0.5972(3) 0.0640(10) Uani 1 1 d . . .
H18A H 0.319 1.558 0.6242 0.077 Uiso 1 1 calc R . .
H18B H 0.2728 1.5224 0.5427 0.077 Uiso 1 1 calc R . .
C19 C 0.4363(3) 1.3639(3) 0.5860(2) 0.0519(9) Uani 1 1 d . . .
H19A H 0.4183 1.3011 0.5524 0.062 Uiso 1 1 calc R . .
H19B H 0.5255 1.38 0.5557 0.062 Uiso 1 1 calc R . .
C20 C 0.8086(3) 1.1919(3) 0.62642(17) 0.0303(6) Uani 1 1 d . . .
H20 H 0.7841 1.276 0.6566 0.036 Uiso 1 1 calc R . .
C21 C 0.9471(3) 1.0888(3) 0.65336(19) 0.0421(7) Uani 1 1 d . . .
H21A H 0.9715 1.0049 0.6243 0.051 Uiso 1 1 calc R . .
H21B H 0.9234 1.0771 0.7131 0.051 Uiso 1 1 calc R . .
C22 C 1.0850(3) 1.1273(4) 0.6349(2) 0.0571(9) Uani 1 1 d . . .
H22A H 1.064 1.2063 0.6685 0.069 Uiso 1 1 calc R . .
H22B H 1.1745 1.0567 0.6506 0.069 Uiso 1 1 calc R . .
C23 C 1.1227(3) 1.1532(3) 0.5450(2) 0.0515(9) Uani 1 1 d . . .
H23A H 1.2051 1.1872 0.5371 0.062 Uiso 1 1 calc R . .
H23B H 1.1607 1.0706 0.5121 0.062 Uiso 1 1 calc R . .
C24 C 0.9855(3) 1.2496(3) 0.5147(2) 0.0548(9) Uani 1 1 d . . .
H24A H 1.0116 1.2566 0.4546 0.066 Uiso 1 1 calc R . .
H24B H 0.9579 1.3362 0.5411 0.066 Uiso 1 1 calc R . .
C25 C 0.8482(3) 1.2092(3) 0.53395(19) 0.0460(8) Uani 1 1 d . . .
H25A H 0.8721 1.1266 0.5035 0.055 Uiso 1 1 calc R . .
H25B H 0.759 1.2764 0.5156 0.055 Uiso 1 1 calc R . .
C26 C 0.8845(17) 0.7880(12) 0.9850(7) 0.106(4) Uani 0.558(8) 1 d PDU A 1
H26A H 0.9838 0.7178 0.9629 0.127 Uiso 0.558(8) 1 calc PR A 1
H26B H 0.9105 0.8497 1.015 0.127 Uiso 0.558(8) 1 calc PR A 1
C27 C 0.8344(16) 0.7405(16) 1.0356(9) 0.198(9) Uani 0.558(8) 1 d PDU A 1
H27A H 0.9019 0.7122 1.0762 0.297 Uiso 0.558(8) 1 calc PR A 1
H27B H 0.8231 0.6651 1.0132 0.297 Uiso 0.558(8) 1 calc PR A 1
H27C H 0.734 0.8025 1.0621 0.297 Uiso 0.558(8) 1 calc PR A 1
C28 C 0.9697(9) 0.8319(9) 0.8468(5) 0.072(2) Uani 0.558(8) 1 d PDU A 1
H28A H 0.9325 0.8738 0.797 0.086 Uiso 0.558(8) 1 calc PR A 1
H28B H 1.0212 0.7372 0.8342 0.086 Uiso 0.558(8) 1 calc PR A 1
C29 C 1.0816(14) 0.8827(13) 0.8679(10) 0.122(5) Uani 0.558(8) 1 d PDU A 1
H29A H 1.1665 0.8653 0.8215 0.183 Uiso 0.558(8) 1 calc PR A 1
H29B H 1.1208 0.8395 0.9162 0.183 Uiso 0.558(8) 1 calc PR A 1
H29C H 1.0311 0.9766 0.88 0.183 Uiso 0.558(8) 1 calc PR A 1
C26A C 0.854(2) 0.7419(17) 0.9612(14) 0.112(5) Uani 0.442(8) 1 d PDU A 2
H26C H 0.8418 0.7769 1.0174 0.134 Uiso 0.442(8) 1 calc PR A 2
H26D H 0.7549 0.7352 0.9595 0.134 Uiso 0.442(8) 1 calc PR A 2
C27A C 0.9277(17) 0.6386(11) 0.9663(9) 0.112(5) Uani 0.442(8) 1 d PDU A 2
H27D H 0.89 0.6063 1.0178 0.169 Uiso 0.442(8) 1 calc PR A 2
H27E H 1.0326 0.631 0.9656 0.169 Uiso 0.442(8) 1 calc PR A 2
H27F H 0.9257 0.5872 0.9198 0.169 Uiso 0.442(8) 1 calc PR A 2
C28A C 0.9752(11) 0.8934(11) 0.8930(10) 0.100(4) Uani 0.442(8) 1 d PDU A 2
H28C H 1.0239 0.8848 0.9418 0.12 Uiso 0.442(8) 1 calc PR A 2
H28D H 0.9416 0.9853 0.8775 0.12 Uiso 0.442(8) 1 calc PR A 2
C29A C 1.088(2) 0.8088(19) 0.8238(10) 0.146(7) Uani 0.442(8) 1 d PDU A 2
H29D H 1.1774 0.8324 0.8123 0.219 Uiso 0.442(8) 1 calc PR A 2
H29E H 1.041 0.8205 0.7747 0.219 Uiso 0.442(8) 1 calc PR A 2
H29F H 1.1196 0.7177 0.8388 0.219 Uiso 0.442(8) 1 calc PR A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br Mg 2.5818(10) . ?
Br Mg 2.6882(10) 2_677 ?
P C14 1.868(3) . ?
P C20 1.872(3) . ?
P C1 1.898(3) . ?
Mg O 2.062(2) . ?
Mg N1 2.071(2) . ?
Mg N2 2.108(2) . ?
Mg C1 2.508(3) . ?
Mg Br 2.6882(10) 2_677 ?
O C26 1.432(8) . ?
O C28 1.444(8) . ?
O C26A 1.460(11) . ?
O C28A 1.481(11) . ?
N1 C1 1.341(3) . ?
N1 C2 1.459(3) . ?
N2 C1 1.330(3) . ?
N2 C8 1.461(3) . ?
C2 C7 1.518(4) . ?
C2 C3 1.527(4) . ?
C2 H2 1 . ?
C3 C4 1.529(5) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.492(6) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.511(6) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C7 1.540(5) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C9 1.500(4) . ?
C8 C13 1.514(4) . ?
C8 H8 1 . ?
C9 C10 1.528(4) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.522(5) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.499(4) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.532(4) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C19 1.522(4) . ?
C14 C15 1.526(4) . ?
C14 H14 1 . ?
C15 C16 1.526(5) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.517(5) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.503(5) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.530(4) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.520(4) . ?
C20 C25 1.535(4) . ?
C20 H20 1 . ?
C21 C22 1.525(4) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.513(5) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.507(5) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C25 1.533(4) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.113(14) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.490(11) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C26A C27A 1.108(15) . ?
C26A H26C 0.99 . ?
C26A H26D 0.99 . ?
C27A H27D 0.98 . ?
C27A H27E 0.98 . ?
C27A H27F 0.98 . ?
C28A C29A 1.490(14) . ?
C28A H28C 0.99 . ?
C28A H28D 0.99 . ?
C29A H29D 0.98 . ?
C29A H29E 0.98 . ?
C29A H29F 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mg Br Mg 93.54(3) . 2_677 ?
C14 P C20 104.05(12) . . ?
C14 P C1 102.28(12) . . ?
C20 P C1 103.19(11) . . ?
O Mg N1 113.43(10) . . ?
O Mg N2 101.19(10) . . ?
N1 Mg N2 64.27(9) . . ?
O Mg C1 111.69(10) . . ?
N1 Mg C1 32.30(8) . . ?
N2 Mg C1 32.02(8) . . ?
O Mg Br 108.25(8) . . ?
N1 Mg Br 137.56(8) . . ?
N2 Mg Br 100.53(7) . . ?
C1 Mg Br 121.82(7) . . ?
O Mg Br 92.71(7) . 2_677 ?
N1 Mg Br 99.03(7) . 2_677 ?
N2 Mg Br 161.48(7) . 2_677 ?
C1 Mg Br 130.61(7) . 2_677 ?
Br Mg Br 86.46(3) . 2_677 ?
C26 O C28 112.5(7) . . ?
C28 O C26A 112.5(10) . . ?
C26 O C28A 95.7(9) . . ?
C26A O C28A 119.0(8) . . ?
C26 O Mg 129.3(6) . . ?
C28 O Mg 118.0(4) . . ?
C26A O Mg 121.0(7) . . ?
C28A O Mg 118.4(5) . . ?
C1 N1 C2 123.5(2) . . ?
C1 N1 Mg 92.10(16) . . ?
C2 N1 Mg 144.39(18) . . ?
C1 N2 C8 123.9(2) . . ?
C1 N2 Mg 90.81(15) . . ?
C8 N2 Mg 144.80(17) . . ?
N2 C1 N1 112.7(2) . . ?
N2 C1 P 118.63(18) . . ?
N1 C1 P 128.7(2) . . ?
N2 C1 Mg 57.17(13) . . ?
N1 C1 Mg 55.61(13) . . ?
P C1 Mg 173.92(13) . . ?
N1 C2 C7 111.4(3) . . ?
N1 C2 C3 111.9(2) . . ?
C7 C2 C3 108.7(3) . . ?
N1 C2 H2 108.3 . . ?
C7 C2 H2 108.3 . . ?
C3 C2 H2 108.3 . . ?
C2 C3 C4 110.5(3) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 111.4(3) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108 . . ?
C4 C5 C6 112.3(3) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C7 111.3(3) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108 . . ?
C2 C7 C6 110.1(3) . . ?
C2 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C2 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C9 112.2(2) . . ?
N2 C8 C13 109.7(2) . . ?
C9 C8 C13 110.0(2) . . ?
N2 C8 H8 108.3 . . ?
C9 C8 H8 108.3 . . ?
C13 C8 H8 108.3 . . ?
C8 C9 C10 111.8(3) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 111.2(3) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108 . . ?
C12 C11 C10 110.4(3) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 111.7(3) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C8 C13 C12 111.2(3) . . ?
C8 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C8 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108 . . ?
C19 C14 C15 109.1(2) . . ?
C19 C14 P 109.98(19) . . ?
C15 C14 P 110.8(2) . . ?
C19 C14 H14 109 . . ?
C15 C14 H14 109 . . ?
P C14 H14 109 . . ?
C16 C15 C14 110.9(3) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108 . . ?
C17 C16 C15 111.3(3) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108 . . ?
C18 C17 C16 110.9(3) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108 . . ?
C17 C18 C19 111.9(3) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C14 C19 C18 112.3(3) . . ?
C14 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C14 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C25 108.6(2) . . ?
C21 C20 P 111.26(19) . . ?
C25 C20 P 110.13(18) . . ?
C21 C20 H20 108.9 . . ?
C25 C20 H20 108.9 . . ?
P C20 H20 108.9 . . ?
C20 C21 C22 110.9(3) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108 . . ?
C23 C22 C21 112.2(3) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 111.8(3) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 111.6(3) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108 . . ?
C24 C25 C20 110.7(3) . . ?
C24 C25 H25A 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 O 137.6(16) . . ?
C27 C26 H26A 102.7 . . ?
O C26 H26A 102.7 . . ?
C27 C26 H26B 102.7 . . ?
O C26 H26B 102.7 . . ?
H26A C26 H26B 105 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O C28 C29 111.7(9) . . ?
O C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
O C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27A C26A O 143(2) . . ?
C27A C26A H26C 101.2 . . ?
O C26A H26C 101.2 . . ?
C27A C26A H26D 101.2 . . ?
O C26A H26D 101.2 . . ?
H26C C26A H26D 104.5 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
O C28A C29A 110.2(14) . . ?
O C28A H28C 109.6 . . ?
C29A C28A H28C 109.6 . . ?
O C28A H28D 109.6 . . ?
C29A C28A H28D 109.6 . . ?
H28C C28A H28D 108.1 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
_database_code_depnum_ccdc_archive 'CCDC 996735'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound8-jun1706

_audit_creation_date             2006-06-21T11:09:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H88 Cl2 Mg2 N4 O2 P2'
_chemical_formula_sum            'C46 H88 Cl2 Mg2 N4 O2 P2'
_chemical_formula_weight         910.66
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3215(9)
_cell_length_b                   11.5567(7)
_cell_length_c                   15.9545(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.786(3)
_cell_angle_gamma                90
_cell_volume                     2637.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    22196
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      26.022
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.81351E-2
_diffrn_orient_matrix_ub_12      -0.44794E-2
_diffrn_orient_matrix_ub_13      -0.618129E-1
_diffrn_orient_matrix_ub_21      -0.674899E-1
_diffrn_orient_matrix_ub_22      0.197887E-1
_diffrn_orient_matrix_ub_23      -0.107917E-1
_diffrn_orient_matrix_ub_31      0.163102E-1
_diffrn_orient_matrix_ub_32      0.841176E-1
_diffrn_orient_matrix_ub_33      -0.7529E-3
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_number            17706
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             5119
_reflns_number_gt                3115
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0477P)²+4.1779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5119
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1673
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.065

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg 0.11561(9) 0.02454(11) 0.03988(8) 0.0345(3) Uani 1 1 d . . .
Cl Cl -0.04449(7) 0.03614(10) 0.09276(6) 0.0490(3) Uani 1 1 d . . .
P P 0.35196(7) 0.26774(8) 0.05436(6) 0.0288(3) Uani 1 1 d . . .
O1 O 0.1395(2) -0.1307(2) 0.10001(18) 0.0475(8) Uani 1 1 d . . .
N1 N 0.1719(2) 0.1717(3) 0.09765(18) 0.0326(8) Uani 1 1 d . . .
N2 N 0.2502(2) 0.0725(3) 0.00534(19) 0.0329(7) Uani 1 1 d . . .
C1 C 0.2502(3) 0.1638(3) 0.0555(2) 0.0278(8) Uani 1 1 d . . .
C2 C 0.1527(3) 0.2594(3) 0.1603(2) 0.0340(9) Uani 1 1 d . . .
H2 H 0.2085 0.3109 0.1686 0.041 Uiso 1 1 calc R . .
C3 C 0.1336(3) 0.1999(4) 0.2435(2) 0.0483(11) Uani 1 1 d . . .
H3A H 0.1881 0.1536 0.262 0.072 Uiso 1 1 calc R . .
H3B H 0.0789 0.1494 0.2357 0.072 Uiso 1 1 calc R . .
H3C H 0.1216 0.2585 0.286 0.072 Uiso 1 1 calc R . .
C4 C 0.0679(3) 0.3326(4) 0.1322(3) 0.0492(11) Uani 1 1 d . . .
H4A H 0.0799 0.3706 0.0789 0.074 Uiso 1 1 calc R . .
H4B H 0.0567 0.3913 0.1749 0.074 Uiso 1 1 calc R . .
H4C H 0.0128 0.2826 0.1248 0.074 Uiso 1 1 calc R . .
C5 C 0.3267(3) 0.0398(3) -0.0469(2) 0.0390(10) Uani 1 1 d . . .
H5 H 0.3717 0.1057 -0.049 0.047 Uiso 1 1 calc R . .
C6 C 0.2892(4) 0.0131(6) -0.1347(3) 0.095(2) Uani 1 1 d . . .
H6A H 0.2575 0.0815 -0.1586 0.142 Uiso 1 1 calc R . .
H6B H 0.2448 -0.0513 -0.1331 0.142 Uiso 1 1 calc R . .
H6C H 0.3411 -0.0083 -0.1695 0.142 Uiso 1 1 calc R . .
C7 C 0.3763(5) -0.0638(5) -0.0080(4) 0.101(2) Uani 1 1 d . . .
H7A H 0.4006 -0.0441 0.0486 0.151 Uiso 1 1 calc R . .
H7B H 0.4282 -0.0862 -0.0425 0.151 Uiso 1 1 calc R . .
H7C H 0.3323 -0.1285 -0.005 0.151 Uiso 1 1 calc R . .
C8 C 0.3949(3) 0.2772(3) 0.1668(2) 0.0315(9) Uani 1 1 d . . .
H8 H 0.3528 0.3294 0.1977 0.038 Uiso 1 1 calc R . .
C9 C 0.4936(3) 0.3262(4) 0.1721(3) 0.0487(12) Uani 1 1 d . . .
H9A H 0.4934 0.4037 0.1456 0.058 Uiso 1 1 calc R . .
H9B H 0.5351 0.2754 0.1405 0.058 Uiso 1 1 calc R . .
C10 C 0.5320(3) 0.3360(4) 0.2629(3) 0.0518(12) Uani 1 1 d . . .
H10A H 0.5965 0.3669 0.2638 0.062 Uiso 1 1 calc R . .
H10B H 0.493 0.3906 0.2938 0.062 Uiso 1 1 calc R . .
C11 C 0.5322(3) 0.2184(4) 0.3059(3) 0.0494(12) Uani 1 1 d . . .
H11A H 0.5771 0.1664 0.2794 0.059 Uiso 1 1 calc R . .
H11B H 0.5524 0.2274 0.3658 0.059 Uiso 1 1 calc R . .
C12 C 0.4350(3) 0.1653(4) 0.2991(2) 0.0470(11) Uani 1 1 d . . .
H12A H 0.3921 0.2127 0.3317 0.056 Uiso 1 1 calc R . .
H12B H 0.4374 0.0868 0.3239 0.056 Uiso 1 1 calc R . .
C13 C 0.3969(3) 0.1576(3) 0.2084(2) 0.0394(10) Uani 1 1 d . . .
H13A H 0.3329 0.1252 0.207 0.047 Uiso 1 1 calc R . .
H13B H 0.4367 0.1048 0.1767 0.047 Uiso 1 1 calc R . .
C14 C 0.2908(3) 0.4077(3) 0.0319(2) 0.0312(9) Uani 1 1 d . . .
H14 H 0.2533 0.4289 0.0808 0.037 Uiso 1 1 calc R . .
C15 C 0.2253(3) 0.3960(3) -0.0462(2) 0.0358(9) Uani 1 1 d . . .
H15A H 0.2612 0.3675 -0.0935 0.043 Uiso 1 1 calc R . .
H15B H 0.1763 0.3382 -0.0354 0.043 Uiso 1 1 calc R . .
C16 C 0.1790(3) 0.5109(4) -0.0708(3) 0.0474(11) Uani 1 1 d . . .
H16A H 0.14 0.5006 -0.1232 0.057 Uiso 1 1 calc R . .
H16B H 0.1376 0.5355 -0.0262 0.057 Uiso 1 1 calc R . .
C17 C 0.2519(4) 0.6041(4) -0.0837(3) 0.0535(13) Uani 1 1 d . . .
H17A H 0.288 0.5841 -0.1331 0.064 Uiso 1 1 calc R . .
H17B H 0.2201 0.6789 -0.0953 0.064 Uiso 1 1 calc R . .
C18 C 0.3184(3) 0.6170(3) -0.0075(3) 0.0456(11) Uani 1 1 d . . .
H18A H 0.2837 0.6478 0.0398 0.055 Uiso 1 1 calc R . .
H18B H 0.3677 0.6735 -0.0201 0.055 Uiso 1 1 calc R . .
C19 C 0.3638(3) 0.5029(3) 0.0186(2) 0.0377(10) Uani 1 1 d . . .
H19A H 0.402 0.5143 0.0714 0.045 Uiso 1 1 calc R . .
H19B H 0.4061 0.4778 -0.0252 0.045 Uiso 1 1 calc R . .
C20 C 0.1952(5) -0.1389(5) 0.1752(4) 0.098(2) Uani 1 1 d . . .
H20A H 0.1816 -0.0735 0.2128 0.118 Uiso 1 1 calc R . .
H20B H 0.2623 -0.1358 0.1629 0.118 Uiso 1 1 calc R . .
C21 C 0.1744(6) -0.2461(5) 0.2146(4) 0.119(3) Uani 1 1 d . . .
H21A H 0.1426 -0.2315 0.2673 0.142 Uiso 1 1 calc R . .
H21B H 0.233 -0.289 0.2286 0.142 Uiso 1 1 calc R . .
C22 C 0.1141(4) -0.3142(4) 0.1575(3) 0.0675(15) Uani 1 1 d . . .
H22A H 0.0604 -0.3457 0.187 0.081 Uiso 1 1 calc R . .
H22B H 0.1492 -0.3794 0.134 0.081 Uiso 1 1 calc R . .
C23 C 0.0814(4) -0.2335(4) 0.0900(3) 0.0672(15) Uani 1 1 d . . .
H23A H 0.0887 -0.2688 0.0342 0.081 Uiso 1 1 calc R . .
H23B H 0.0147 -0.2137 0.0956 0.081 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg O1 2.056(3) . ?
Mg N1 2.079(3) . ?
Mg N2 2.104(3) . ?
Mg Cl 2.4078(16) 3 ?
Mg Cl 2.4848(17) . ?
P C14 1.866(4) . ?
P C8 1.871(4) . ?
P C1 1.889(4) . ?
O1 C20 1.411(6) . ?
O1 C23 1.454(5) . ?
N1 C1 1.339(4) . ?
N1 C2 1.459(4) . ?
N2 C1 1.325(4) . ?
N2 C5 1.458(5) . ?
C2 C4 1.529(6) . ?
C2 C3 1.531(5) . ?
C2 H2 1 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.507(6) . ?
C5 C7 1.510(7) . ?
C5 H5 1 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C9 1.521(5) . ?
C8 C13 1.533(5) . ?
C8 H8 1 . ?
C9 C10 1.528(6) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.522(6) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.520(6) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.523(5) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.528(5) . ?
C14 C19 1.540(5) . ?
C14 H14 1 . ?
C15 C16 1.526(5) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.522(6) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.515(6) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.519(5) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.428(8) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.457(8) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.483(6) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg N1 117.09(13) . . ?
O1 Mg N2 102.62(13) . . ?
N1 Mg N2 63.93(12) . . ?
O1 Mg Cl 102.10(10) . 3 ?
N1 Mg Cl 140.03(11) . 3 ?
N2 Mg Cl 101.55(10) . 3 ?
O1 Mg Cl 91.36(10) . . ?
N1 Mg Cl 98.59(10) . . ?
N2 Mg Cl 161.20(11) . . ?
Cl Mg Cl 87.49(5) 3 . ?
Mg Cl Mg 92.51(5) 3 . ?
C14 P C8 105.28(16) . . ?
C14 P C1 101.41(17) . . ?
C8 P C1 104.21(16) . . ?
C20 O1 C23 109.6(4) . . ?
C20 O1 Mg 121.9(3) . . ?
C23 O1 Mg 125.5(3) . . ?
C1 N1 C2 125.6(3) . . ?
C1 N1 Mg 92.1(2) . . ?
C2 N1 Mg 142.2(2) . . ?
C1 N2 C5 125.0(3) . . ?
C1 N2 Mg 91.4(2) . . ?
C5 N2 Mg 143.5(2) . . ?
N2 C1 N1 112.5(3) . . ?
N2 C1 P 118.6(3) . . ?
N1 C1 P 128.8(3) . . ?
N1 C2 C4 110.8(3) . . ?
N1 C2 C3 109.2(3) . . ?
C4 C2 C3 109.3(3) . . ?
N1 C2 H2 109.2 . . ?
C4 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 110.0(4) . . ?
N2 C5 C7 108.8(4) . . ?
C6 C5 C7 111.0(4) . . ?
N2 C5 H5 109 . . ?
C6 C5 H5 109 . . ?
C7 C5 H5 109 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 108.3(3) . . ?
C9 C8 P 109.6(3) . . ?
C13 C8 P 111.2(3) . . ?
C9 C8 H8 109.2 . . ?
C13 C8 H8 109.2 . . ?
P C8 H8 109.2 . . ?
C8 C9 C10 111.7(3) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 110.8(4) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 110.2(3) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 112.1(3) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C8 110.9(3) . . ?
C12 C13 H13A 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 108 . . ?
C15 C14 C19 110.2(3) . . ?
C15 C14 P 110.1(2) . . ?
C19 C14 P 109.2(3) . . ?
C15 C14 H14 109.1 . . ?
C19 C14 H14 109.1 . . ?
P C14 H14 109.1 . . ?
C16 C15 C14 112.0(3) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 111.0(4) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108 . . ?
C18 C17 C16 111.7(3) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 112.3(3) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C14 111.9(3) . . ?
C18 C19 H19A 109.2 . . ?
C14 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C14 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
O1 C20 C21 108.1(5) . . ?
O1 C20 H20A 110.1 . . ?
C21 C20 H20A 110.1 . . ?
O1 C20 H20B 110.1 . . ?
C21 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C20 C21 C22 108.9(5) . . ?
C20 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C21 C22 C23 105.7(4) . . ?
C21 C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
O1 C23 C22 106.0(4) . . ?
O1 C23 H23A 110.5 . . ?
C22 C23 H23A 110.5 . . ?
O1 C23 H23B 110.5 . . ?
C22 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
_database_code_depnum_ccdc_archive 'CCDC 996736'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound12-mar1906_relabelled

_audit_creation_date             2014-04-08T15:09:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H63 Mg N2 O2 P'
_chemical_formula_sum            'C44 H63 Mg N2 O2 P'
_chemical_formula_weight         707.24
_chemical_compound_source        'synthesis as described'


#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.5663(2)
_cell_length_b                   23.8131(5)
_cell_length_c                   18.3412(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.552(1)
_cell_angle_gamma                90
_cell_volume                     4158.58(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19576
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      26.022
_cell_measurement_wavelength     0.71073


#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_crystal_density_diffrn    1.13
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.8149
_exptl_absorpt_correction_T_max  0.9677


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.68556E-2
_diffrn_orient_matrix_ub_12      -0.369876E-1
_diffrn_orient_matrix_ub_13      -0.252241E-1
_diffrn_orient_matrix_ub_21      -0.308003E-1
_diffrn_orient_matrix_ub_22      -0.195761E-1
_diffrn_orient_matrix_ub_23      0.439539E-1
_diffrn_orient_matrix_ub_31      -0.100174
_diffrn_orient_matrix_ub_32      0.34877E-2
_diffrn_orient_matrix_ub_33      -0.207977E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.05
_diffrn_reflns_number            27354
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         26.22
_diffrn_reflns_theta_full        26.22
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_reflns_number_total             8147
_reflns_number_gt                5995
_reflns_threshold_expression     >2sigma(I)


#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Denzo and Scalepack (Otwinowski & Minor 1'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 
 The resolved C atoms in the disordered THF group were left isotropic.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0630P)²+3.4868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8147
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.048

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.33333(7) 0.67357(2) 0.41928(3) 0.03376(17) Uani 1 1 d . . .
Mg Mg 0.08079(8) 0.65909(3) 0.21057(4) 0.0330(2) Uani 1 1 d . A .
O1 O -0.08802(17) 0.65804(6) 0.15254(9) 0.0360(4) Uani 1 1 d . . .
O2 O 0.22638(19) 0.66730(10) 0.13975(10) 0.0615(6) Uani 1 1 d . . .
N1 N 0.1483(2) 0.70623(8) 0.30152(11) 0.0412(5) Uani 1 1 d . . .
N2 N 0.1847(2) 0.61379(8) 0.29674(11) 0.0347(5) Uani 1 1 d . . .
C1 C 0.2115(2) 0.66156(9) 0.33313(13) 0.0316(5) Uani 1 1 d . A .
C2 C 0.1500(3) 0.76281(9) 0.33215(13) 0.0380(6) Uani 1 1 d . A .
H2 H 0.2149 0.7633 0.3783 0.046 Uiso 1 1 calc R . .
C3 C 0.2024(5) 0.80335(12) 0.2797(2) 0.0823(12) Uani 1 1 d . . .
H3B H 0.1481 0.7987 0.2313 0.099 Uiso 1 1 calc R A .
H3A H 0.302 0.7948 0.2737 0.099 Uiso 1 1 calc R . .
C4 C 0.1910(6) 0.86450(13) 0.3045(2) 0.0940(15) Uani 1 1 d . A .
H4B H 0.252 0.8705 0.3506 0.113 Uiso 1 1 calc R . .
H4A H 0.2232 0.8899 0.2668 0.113 Uiso 1 1 calc R . .
C5 C 0.0452(5) 0.87765(14) 0.3161(2) 0.0919(16) Uani 1 1 d . . .
H5B H 0.0386 0.9172 0.3319 0.11 Uiso 1 1 calc R A .
H5A H -0.0152 0.873 0.2695 0.11 Uiso 1 1 calc R . .
C6 C -0.0039(5) 0.84074(18) 0.3715(3) 0.1008(16) Uani 1 1 d . A .
H6B H -0.1025 0.8501 0.3784 0.121 Uiso 1 1 calc R . .
H6A H 0.0534 0.8472 0.4187 0.121 Uiso 1 1 calc R . .
C7 C 0.0053(4) 0.77828(15) 0.3503(2) 0.0797(11) Uani 1 1 d . . .
H7B H -0.0201 0.7547 0.3915 0.096 Uiso 1 1 calc R A .
H7A H -0.0631 0.7705 0.3075 0.096 Uiso 1 1 calc R . .
C8 C 0.2507(2) 0.55989(9) 0.31634(13) 0.0328(5) Uani 1 1 d . A .
H8 H 0.3008 0.5631 0.3666 0.039 Uiso 1 1 calc R . .
C9 C 0.3572(3) 0.54398(10) 0.26347(15) 0.0409(6) Uani 1 1 d . . .
H9B H 0.4323 0.5727 0.2659 0.049 Uiso 1 1 calc R A .
H9A H 0.3104 0.5437 0.2129 0.049 Uiso 1 1 calc R . .
C10 C 0.4230(3) 0.48657(11) 0.28057(17) 0.0475(7) Uani 1 1 d . A .
H10B H 0.4863 0.477 0.2428 0.057 Uiso 1 1 calc R . .
H10A H 0.4799 0.4881 0.3286 0.057 Uiso 1 1 calc R . .
C11 C 0.3115(3) 0.44129(10) 0.28251(16) 0.0468(7) Uani 1 1 d . . .
H11B H 0.2623 0.4364 0.2329 0.056 Uiso 1 1 calc R A .
H11A H 0.3567 0.4052 0.2976 0.056 Uiso 1 1 calc R . .
C12 C 0.2062(3) 0.45692(10) 0.33568(15) 0.0428(6) Uani 1 1 d . A .
H12B H 0.2539 0.4579 0.386 0.051 Uiso 1 1 calc R . .
H12A H 0.1318 0.4279 0.3341 0.051 Uiso 1 1 calc R . .
C13 C 0.1392(3) 0.51404(10) 0.31736(14) 0.0378(6) Uani 1 1 d . . .
H13B H 0.074 0.5235 0.3542 0.045 Uiso 1 1 calc R A .
H13A H 0.0843 0.5121 0.2688 0.045 Uiso 1 1 calc R . .
C14 C 0.4959(2) 0.63902(10) 0.39819(13) 0.0359(5) Uani 1 1 d . . .
C15 C 0.5739(3) 0.66726(12) 0.34913(15) 0.0463(6) Uani 1 1 d . . .
H15 H 0.5395 0.7015 0.3276 0.056 Uiso 1 1 calc R . .
C16 C 0.7010(3) 0.64578(16) 0.33155(18) 0.0611(8) Uani 1 1 d . . .
H16 H 0.7522 0.6648 0.2972 0.073 Uiso 1 1 calc R . .
C17 C 0.7531(3) 0.59711(16) 0.36364(18) 0.0625(9) Uani 1 1 d . . .
H17 H 0.8402 0.5825 0.3513 0.075 Uiso 1 1 calc R . .
C18 C 0.6800(3) 0.56941(13) 0.41345(17) 0.0524(7) Uani 1 1 d . . .
H18 H 0.7173 0.5361 0.4363 0.063 Uiso 1 1 calc R . .
C19 C 0.5512(3) 0.59018(11) 0.43052(14) 0.0406(6) Uani 1 1 d . . .
H19 H 0.5006 0.5707 0.4647 0.049 Uiso 1 1 calc R . .
C20 C 0.2608(3) 0.62877(10) 0.48696(13) 0.0359(5) Uani 1 1 d . . .
C21 C 0.3368(3) 0.62435(12) 0.55578(15) 0.0480(7) Uani 1 1 d . . .
H21 H 0.4263 0.6417 0.564 0.058 Uiso 1 1 calc R . .
C22 C 0.2835(3) 0.59502(13) 0.61193(16) 0.0559(8) Uani 1 1 d . . .
H22 H 0.3372 0.5919 0.6581 0.067 Uiso 1 1 calc R . .
C23 C 0.1536(3) 0.57037(12) 0.60124(17) 0.0546(7) Uani 1 1 d . . .
H23 H 0.1174 0.5499 0.6397 0.066 Uiso 1 1 calc R . .
C24 C 0.0756(3) 0.57548(12) 0.53415(16) 0.0511(7) Uani 1 1 d . . .
H24 H -0.015 0.559 0.5268 0.061 Uiso 1 1 calc R . .
C25 C 0.1287(3) 0.60449(11) 0.47765(14) 0.0413(6) Uani 1 1 d . . .
H25 H 0.0738 0.6078 0.4318 0.05 Uiso 1 1 calc R . .
C26 C -0.1717(2) 0.65734(9) 0.08957(12) 0.0307(5) Uani 1 1 d . . .
C27 C -0.2158(2) 0.70838(10) 0.05432(13) 0.0348(5) Uani 1 1 d . . .
C28 C -0.2955(3) 0.70569(11) -0.01336(13) 0.0402(6) Uani 1 1 d . . .
H28 H -0.3227 0.7398 -0.0375 0.048 Uiso 1 1 calc R . .
C29 C -0.3365(3) 0.65569(11) -0.04674(14) 0.0440(6) Uani 1 1 d . . .
C30 C -0.2986(3) 0.60663(11) -0.00999(15) 0.0473(7) Uani 1 1 d . . .
H30 H -0.3282 0.5719 -0.0319 0.057 Uiso 1 1 calc R . .
C31 C -0.2187(3) 0.60555(10) 0.05816(13) 0.0376(6) Uani 1 1 d . . .
C32 C -0.1812(3) 0.76591(11) 0.08952(16) 0.0526(8) Uani 1 1 d . . .
C33 C -0.2519(4) 0.81405(12) 0.04415(19) 0.0741(11) Uani 1 1 d . . .
H33C H -0.2283 0.8499 0.0686 0.111 Uiso 1 1 calc R . .
H33B H -0.3539 0.8088 0.0396 0.111 Uiso 1 1 calc R . .
H33A H -0.2184 0.8142 -0.0047 0.111 Uiso 1 1 calc R . .
C34 C -0.2369(4) 0.76855(14) 0.16504(18) 0.0789(12) Uani 1 1 d . . .
H34C H -0.1887 0.7404 0.1973 0.118 Uiso 1 1 calc R . .
H34B H -0.338 0.7609 0.16 0.118 Uiso 1 1 calc R . .
H34A H -0.2196 0.806 0.1861 0.118 Uiso 1 1 calc R . .
C35 C -0.0236(4) 0.77757(14) 0.0946(2) 0.0922(15) Uani 1 1 d . . .
H35C H 0.0266 0.7485 0.1246 0.138 Uiso 1 1 calc R . .
H35B H -0.0043 0.8144 0.1172 0.138 Uiso 1 1 calc R . .
H35A H 0.008 0.7773 0.0454 0.138 Uiso 1 1 calc R . .
C36 C -0.4202(4) 0.65523(14) -0.12127(16) 0.0669(9) Uani 1 1 d . . .
H36C H -0.4583 0.6175 -0.1315 0.1 Uiso 1 1 calc R . .
H36B H -0.3588 0.6656 -0.1589 0.1 Uiso 1 1 calc R . .
H36A H -0.4975 0.6823 -0.1216 0.1 Uiso 1 1 calc R . .
C37 C -0.1823(3) 0.54892(11) 0.09581(15) 0.0477(7) Uani 1 1 d . . .
C38 C -0.2563(4) 0.49910(12) 0.0542(2) 0.0741(10) Uani 1 1 d . . .
H38C H -0.3583 0.5043 0.0515 0.111 Uiso 1 1 calc R . .
H38B H -0.2307 0.4641 0.0802 0.111 Uiso 1 1 calc R . .
H38A H -0.2268 0.4973 0.0046 0.111 Uiso 1 1 calc R . .
C39 C -0.0240(3) 0.53834(12) 0.09885(18) 0.0594(8) Uani 1 1 d . . .
H39C H 0.0046 0.5376 0.049 0.089 Uiso 1 1 calc R . .
H39B H -0.0016 0.5022 0.1227 0.089 Uiso 1 1 calc R . .
H39A H 0.0264 0.5684 0.1268 0.089 Uiso 1 1 calc R . .
C40 C -0.2298(4) 0.54845(13) 0.17343(17) 0.0619(8) Uani 1 1 d . . .
H40C H -0.1815 0.5784 0.2025 0.093 Uiso 1 1 calc R . .
H40B H -0.2067 0.5121 0.1966 0.093 Uiso 1 1 calc R . .
H40A H -0.3315 0.5545 0.1707 0.093 Uiso 1 1 calc R . .
C41 C 0.2133(6) 0.6482(3) 0.0625(3) 0.0601(15) Uiso 0.622(8) 1 d P A 1
H41B H 0.1841 0.6083 0.0598 0.072 Uiso 0.622(8) 1 calc PR A 1
H41A H 0.1409 0.6707 0.0334 0.072 Uiso 0.622(8) 1 calc PR A 1
C42 C 0.3428(6) 0.6544(3) 0.0338(3) 0.0647(16) Uiso 0.622(8) 1 d P A 1
H42B H 0.3492 0.6908 0.0083 0.078 Uiso 0.622(8) 1 calc PR A 1
H42A H 0.3603 0.6235 -0.0002 0.078 Uiso 0.622(8) 1 calc PR A 1
C43 C 0.4418(6) 0.6519(3) 0.1023(3) 0.0685(18) Uiso 0.622(8) 1 d P A 1
H43B H 0.4607 0.6125 0.1171 0.082 Uiso 0.622(8) 1 calc PR A 1
H43A H 0.532 0.6703 0.0945 0.082 Uiso 0.622(8) 1 calc PR A 1
C44 C 0.3716(3) 0.68193(14) 0.15879(17) 0.0581(8) Uiso 0.622(8) 1 d P A 1
H44B H 0.4051 0.6686 0.2086 0.07 Uiso 0.622(8) 1 calc PR A 1
H44A H 0.3863 0.723 0.1559 0.07 Uiso 0.622(8) 1 calc PR A 1
C41A C 0.2015(8) 0.6761(4) 0.0620(4) 0.0409(19) Uiso 0.378(8) 1 d P A 2
H41D H 0.1538 0.6428 0.0388 0.049 Uiso 0.378(8) 1 calc PR A 2
H41C H 0.1394 0.709 0.0521 0.049 Uiso 0.378(8) 1 calc PR A 2
C42A C 0.3240(14) 0.6847(6) 0.0333(7) 0.095(4) Uiso 0.378(8) 1 d P A 2
H42D H 0.3135 0.7141 -0.005 0.114 Uiso 0.378(8) 1 calc PR A 2
H42C H 0.3569 0.6497 0.0113 0.114 Uiso 0.378(8) 1 calc PR A 2
C43A C 0.4192(14) 0.7020(6) 0.0924(7) 0.100(4) Uiso 0.378(8) 1 d P A 2
H43D H 0.4252 0.7435 0.0935 0.12 Uiso 0.378(8) 1 calc PR A 2
H43C H 0.5138 0.6869 0.0866 0.12 Uiso 0.378(8) 1 calc PR A 2
C44A C 0.3716(3) 0.68193(14) 0.15879(17) 0.0581(8) Uiso 0.378(8) 1 d P A 2
H44D H 0.3802 0.7114 0.197 0.07 Uiso 0.378(8) 1 calc PR A 2
H44C H 0.4264 0.6487 0.177 0.07 Uiso 0.378(8) 1 calc PR A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P C20 1.824(3) . ?
P C14 1.833(3) . ?
P C1 1.892(2) . ?
Mg O1 1.8463(17) . ?
Mg O2 2.004(2) . ?
Mg N1 2.062(2) . ?
Mg N2 2.085(2) . ?
O1 C26 1.340(3) . ?
O2 C41A 1.437(7) . ?
O2 C44 1.442(4) . ?
O2 C41 1.483(6) . ?
N1 C1 1.328(3) . ?
N1 C2 1.459(3) . ?
N2 C1 1.331(3) . ?
N2 C8 1.460(3) . ?
C2 C3 1.484(4) . ?
C2 C7 1.501(4) . ?
C2 H2 1 . ?
C3 C4 1.533(4) . ?
C3 H3B 0.99 . ?
C3 H3A 0.99 . ?
C4 C5 1.465(6) . ?
C4 H4B 0.99 . ?
C4 H4A 0.99 . ?
C5 C6 1.456(6) . ?
C5 H5B 0.99 . ?
C5 H5A 0.99 . ?
C6 C7 1.542(5) . ?
C6 H6B 0.99 . ?
C6 H6A 0.99 . ?
C7 H7B 0.99 . ?
C7 H7A 0.99 . ?
C8 C9 1.521(3) . ?
C8 C13 1.528(3) . ?
C8 H8 1 . ?
C9 C10 1.525(3) . ?
C9 H9B 0.99 . ?
C9 H9A 0.99 . ?
C10 C11 1.519(4) . ?
C10 H10B 0.99 . ?
C10 H10A 0.99 . ?
C11 C12 1.515(4) . ?
C11 H11B 0.99 . ?
C11 H11A 0.99 . ?
C12 C13 1.527(3) . ?
C12 H12B 0.99 . ?
C12 H12A 0.99 . ?
C13 H13B 0.99 . ?
C13 H13A 0.99 . ?
C14 C19 1.387(3) . ?
C14 C15 1.396(4) . ?
C15 C16 1.386(4) . ?
C15 H15 0.95 . ?
C16 C17 1.371(5) . ?
C16 H16 0.95 . ?
C17 C18 1.372(5) . ?
C17 H17 0.95 . ?
C18 C19 1.391(4) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C25 1.385(3) . ?
C20 C21 1.398(3) . ?
C21 C22 1.382(4) . ?
C21 H21 0.95 . ?
C22 C23 1.372(4) . ?
C22 H22 0.95 . ?
C23 C24 1.381(4) . ?
C23 H23 0.95 . ?
C24 C25 1.382(4) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C26 C31 1.416(3) . ?
C26 C27 1.421(3) . ?
C27 C28 1.394(3) . ?
C27 C32 1.537(3) . ?
C28 C29 1.378(4) . ?
C28 H28 0.95 . ?
C29 C30 1.379(4) . ?
C29 C36 1.516(4) . ?
C30 C31 1.401(3) . ?
C30 H30 0.95 . ?
C31 C37 1.539(3) . ?
C32 C35 1.527(5) . ?
C32 C34 1.533(5) . ?
C32 C33 1.534(4) . ?
C33 H33C 0.98 . ?
C33 H33B 0.98 . ?
C33 H33A 0.98 . ?
C34 H34C 0.98 . ?
C34 H34B 0.98 . ?
C34 H34A 0.98 . ?
C35 H35C 0.98 . ?
C35 H35B 0.98 . ?
C35 H35A 0.98 . ?
C36 H36C 0.98 . ?
C36 H36B 0.98 . ?
C36 H36A 0.98 . ?
C37 C39 1.531(4) . ?
C37 C40 1.535(4) . ?
C37 C38 1.545(4) . ?
C38 H38C 0.98 . ?
C38 H38B 0.98 . ?
C38 H38A 0.98 . ?
C39 H39C 0.98 . ?
C39 H39B 0.98 . ?
C39 H39A 0.98 . ?
C40 H40C 0.98 . ?
C40 H40B 0.98 . ?
C40 H40A 0.98 . ?
C41 C42 1.400(8) . ?
C41 H41B 0.99 . ?
C41 H41A 0.99 . ?
C42 C43 1.499(8) . ?
C42 H42B 0.99 . ?
C42 H42A 0.99 . ?
C43 C44 1.474(6) . ?
C43 H43B 0.99 . ?
C43 H43A 0.99 . ?
C44 H44B 0.99 . ?
C44 H44A 0.99 . ?
C41A C42A 1.347(14) . ?
C41A H41D 0.99 . ?
C41A H41C 0.99 . ?
C42A C43A 1.408(16) . ?
C42A H42D 0.99 . ?
C42A H42C 0.99 . ?
C43A H43D 0.99 . ?
C43A H43C 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 P C14 105.52(11) . . ?
C20 P C1 103.62(11) . . ?
C14 P C1 102.86(10) . . ?
O1 Mg O2 104.58(8) . . ?
O1 Mg N1 131.44(9) . . ?
O2 Mg N1 106.76(9) . . ?
O1 Mg N2 139.14(8) . . ?
O2 Mg N2 103.39(9) . . ?
N1 Mg N2 65.12(8) . . ?
C26 O1 Mg 155.95(16) . . ?
C41A O2 C44 105.6(3) . . ?
C41A O2 C41 26.6(3) . . ?
C44 O2 C41 107.2(3) . . ?
C41A O2 Mg 126.7(3) . . ?
C44 O2 Mg 125.48(17) . . ?
C41 O2 Mg 126.2(2) . . ?
C1 N1 C2 125.7(2) . . ?
C1 N1 Mg 90.62(14) . . ?
C2 N1 Mg 143.61(15) . . ?
C1 N2 C8 124.76(19) . . ?
C1 N2 Mg 89.57(13) . . ?
C8 N2 Mg 143.59(15) . . ?
N1 C1 N2 114.1(2) . . ?
N1 C1 P 117.44(16) . . ?
N2 C1 P 128.38(17) . . ?
N1 C2 C3 110.1(2) . . ?
N1 C2 C7 109.6(2) . . ?
C3 C2 C7 111.2(3) . . ?
N1 C2 H2 108.6 . . ?
C3 C2 H2 108.6 . . ?
C7 C2 H2 108.6 . . ?
C2 C3 C4 112.8(3) . . ?
C2 C3 H3B 109 . . ?
C4 C3 H3B 109 . . ?
C2 C3 H3A 109 . . ?
C4 C3 H3A 109 . . ?
H3B C3 H3A 107.8 . . ?
C5 C4 C3 110.0(4) . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
H4B C4 H4A 108.2 . . ?
C6 C5 C4 110.4(3) . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
H5B C5 H5A 108.1 . . ?
C5 C6 C7 112.1(3) . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
H6B C6 H6A 107.9 . . ?
C2 C7 C6 111.7(3) . . ?
C2 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C2 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
H7B C7 H7A 108 . . ?
N2 C8 C9 111.26(19) . . ?
N2 C8 C13 110.23(18) . . ?
C9 C8 C13 109.95(19) . . ?
N2 C8 H8 108.4 . . ?
C9 C8 H8 108.4 . . ?
C13 C8 H8 108.4 . . ?
C8 C9 C10 112.4(2) . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
H9B C9 H9A 107.9 . . ?
C11 C10 C9 111.4(2) . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
H10B C10 H10A 108 . . ?
C12 C11 C10 110.7(2) . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11B C11 H11A 108.1 . . ?
C11 C12 C13 111.6(2) . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
H12B C12 H12A 108 . . ?
C12 C13 C8 111.18(19) . . ?
C12 C13 H13B 109.4 . . ?
C8 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C8 C13 H13A 109.4 . . ?
H13B C13 H13A 108 . . ?
C19 C14 C15 118.3(2) . . ?
C19 C14 P 125.6(2) . . ?
C15 C14 P 115.91(19) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.8(3) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C25 C20 C21 117.9(2) . . ?
C25 C20 P 124.26(19) . . ?
C21 C20 P 117.3(2) . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
O1 C26 C31 120.1(2) . . ?
O1 C26 C27 120.5(2) . . ?
C31 C26 C27 119.4(2) . . ?
C28 C27 C26 118.6(2) . . ?
C28 C27 C32 119.5(2) . . ?
C26 C27 C32 121.9(2) . . ?
C29 C28 C27 122.9(2) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 117.7(2) . . ?
C28 C29 C36 120.6(2) . . ?
C30 C29 C36 121.7(2) . . ?
C29 C30 C31 123.1(2) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C30 C31 C26 118.1(2) . . ?
C30 C31 C37 119.8(2) . . ?
C26 C31 C37 122.1(2) . . ?
C35 C32 C34 111.4(3) . . ?
C35 C32 C33 106.1(3) . . ?
C34 C32 C33 106.6(3) . . ?
C35 C32 C27 111.1(3) . . ?
C34 C32 C27 109.7(2) . . ?
C33 C32 C27 111.9(2) . . ?
C32 C33 H33C 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33C C33 H33B 109.5 . . ?
C32 C33 H33A 109.5 . . ?
H33C C33 H33A 109.5 . . ?
H33B C33 H33A 109.5 . . ?
C32 C34 H34C 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34C C34 H34B 109.5 . . ?
C32 C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
C32 C35 H35C 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35C C35 H35B 109.5 . . ?
C32 C35 H35A 109.5 . . ?
H35C C35 H35A 109.5 . . ?
H35B C35 H35A 109.5 . . ?
C29 C36 H36C 109.5 . . ?
C29 C36 H36B 109.5 . . ?
H36C C36 H36B 109.5 . . ?
C29 C36 H36A 109.5 . . ?
H36C C36 H36A 109.5 . . ?
H36B C36 H36A 109.5 . . ?
C39 C37 C40 110.2(3) . . ?
C39 C37 C31 109.9(2) . . ?
C40 C37 C31 110.4(2) . . ?
C39 C37 C38 107.2(3) . . ?
C40 C37 C38 106.9(3) . . ?
C31 C37 C38 112.2(2) . . ?
C37 C38 H38C 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38C C38 H38B 109.5 . . ?
C37 C38 H38A 109.5 . . ?
H38C C38 H38A 109.5 . . ?
H38B C38 H38A 109.5 . . ?
C37 C39 H39C 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39C C39 H39B 109.5 . . ?
C37 C39 H39A 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
C37 C40 H40C 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40C C40 H40B 109.5 . . ?
C37 C40 H40A 109.5 . . ?
H40C C40 H40A 109.5 . . ?
H40B C40 H40A 109.5 . . ?
C42 C41 O2 109.3(4) . . ?
C42 C41 H41B 109.8 . . ?
O2 C41 H41B 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O2 C41 H41A 109.8 . . ?
H41B C41 H41A 108.3 . . ?
C41 C42 C43 101.1(5) . . ?
C41 C42 H42B 111.6 . . ?
C43 C42 H42B 111.6 . . ?
C41 C42 H42A 111.6 . . ?
C43 C42 H42A 111.6 . . ?
H42B C42 H42A 109.4 . . ?
C44 C43 C42 106.0(5) . . ?
C44 C43 H43B 110.5 . . ?
C42 C43 H43B 110.5 . . ?
C44 C43 H43A 110.5 . . ?
C42 C43 H43A 110.5 . . ?
H43B C43 H43A 108.7 . . ?
O2 C44 C43 101.9(3) . . ?
O2 C44 H44B 111.4 . . ?
C43 C44 H44B 111.4 . . ?
O2 C44 H44A 111.4 . . ?
C43 C44 H44A 111.4 . . ?
H44B C44 H44A 109.2 . . ?
C42A C41A O2 110.1(7) . . ?
C42A C41A H41D 109.6 . . ?
O2 C41A H41D 109.6 . . ?
C42A C41A H41C 109.6 . . ?
O2 C41A H41C 109.6 . . ?
H41D C41A H41C 108.2 . . ?
C41A C42A C43A 105.4(11) . . ?
C41A C42A H42D 110.7 . . ?
C43A C42A H42D 110.7 . . ?
C41A C42A H42C 110.7 . . ?
C43A C42A H42C 110.7 . . ?
H42D C42A H42C 108.8 . . ?
C42A C43A H43D 109.9 . . ?
C42A C43A H43C 109.9 . . ?
H43D C43A H43C 108.3 . . ?


#===END
_database_code_depnum_ccdc_archive 'CCDC 996737'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound14-mar2006

_audit_creation_date             2014-03-24T15:06:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H58 Mg N3 O P Si2'
_chemical_formula_sum            'C35 H58 Mg N3 O P Si2'
_chemical_formula_weight         648.3
_chemical_compound_source        'synthesis as described'


#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1097(2)
_cell_length_b                   10.4287(2)
_cell_length_c                   19.5149(4)
_cell_angle_alpha                89.591(1)
_cell_angle_beta                 79.403(1)
_cell_angle_gamma                72.968(1)
_cell_volume                     1931.30(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16213
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      26.022
_cell_measurement_wavelength     0.71073


#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_special_details           
;
 ?
;


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.9319
_exptl_absorpt_correction_T_max  0.9801


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.830303E-1
_diffrn_orient_matrix_ub_12      0.693888E-1
_diffrn_orient_matrix_ub_13      -0.121899E-1
_diffrn_orient_matrix_ub_21      -0.80873E-2
_diffrn_orient_matrix_ub_22      0.547743E-1
_diffrn_orient_matrix_ub_23      0.432655E-1
_diffrn_orient_matrix_ub_31      0.643766E-1
_diffrn_orient_matrix_ub_32      0.476181E-1
_diffrn_orient_matrix_ub_33      -0.265325E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_number            31193
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_full        25.96
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             7494
_reflns_number_gt                6212
_reflns_threshold_expression     >2sigma(I)


#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0366P)²+1.0279P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7494
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.04

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.61118(5) 0.46734(4) 0.27792(2) 0.02865(11) Uani 1 1 d . . .
Si1 Si 1.25374(5) -0.08054(5) 0.23230(2) 0.02766(12) Uani 1 1 d . . .
Si2 Si 1.23539(5) 0.13856(5) 0.12826(3) 0.03326(13) Uani 1 1 d . . .
Mg Mg 0.95447(5) 0.10204(5) 0.21219(3) 0.02254(13) Uani 1 1 d . . .
O O 0.89205(12) -0.05448(11) 0.18650(6) 0.0303(3) Uani 1 1 d . . .
N1 N 0.80130(14) 0.26765(13) 0.18629(7) 0.0245(3) Uani 1 1 d . . .
N2 N 0.81905(15) 0.21721(13) 0.29670(7) 0.0262(3) Uani 1 1 d . . .
N3 N 1.16384(14) 0.04617(14) 0.18807(7) 0.0287(3) Uani 1 1 d . . .
C1 C 0.75292(17) 0.30153(15) 0.25388(8) 0.0242(3) Uani 1 1 d . . .
C2 C 0.73068(17) 0.33519(15) 0.13117(8) 0.0245(3) Uani 1 1 d . . .
H2 H 0.6284 0.3752 0.1515 0.029 Uiso 1 1 calc R . .
C3 C 0.74371(19) 0.23254(16) 0.07328(9) 0.0296(4) Uani 1 1 d . . .
H3B H 0.7021 0.1621 0.0929 0.036 Uiso 1 1 calc R . .
H3A H 0.8446 0.189 0.0537 0.036 Uiso 1 1 calc R . .
C4 C 0.6688(2) 0.29872(18) 0.01518(9) 0.0372(4) Uani 1 1 d . . .
H4B H 0.6834 0.2307 -0.0228 0.045 Uiso 1 1 calc R . .
H4A H 0.5663 0.3338 0.0337 0.045 Uiso 1 1 calc R . .
C5 C 0.7233(2) 0.41285(18) -0.01413(9) 0.0370(4) Uani 1 1 d . . .
H5B H 0.6678 0.4578 -0.049 0.044 Uiso 1 1 calc R . .
H5A H 0.8229 0.3763 -0.038 0.044 Uiso 1 1 calc R . .
C6 C 0.7126(2) 0.51469(18) 0.04354(10) 0.0392(4) Uani 1 1 d . . .
H6B H 0.6121 0.5591 0.0636 0.047 Uiso 1 1 calc R . .
H6A H 0.7548 0.5845 0.0237 0.047 Uiso 1 1 calc R . .
C7 C 0.7882(2) 0.44746(17) 0.10118(9) 0.0340(4) Uani 1 1 d . . .
H7B H 0.8902 0.4103 0.0821 0.041 Uiso 1 1 calc R . .
H7A H 0.776 0.5153 0.1389 0.041 Uiso 1 1 calc R . .
C8 C 0.78134(18) 0.23105(16) 0.37267(8) 0.0266(4) Uani 1 1 d . . .
H8 H 0.7184 0.3242 0.3866 0.032 Uiso 1 1 calc R . .
C9 C 0.7021(2) 0.13148(18) 0.39971(9) 0.0337(4) Uani 1 1 d . . .
H9B H 0.7599 0.0397 0.3819 0.04 Uiso 1 1 calc R . .
H9A H 0.6132 0.1525 0.3816 0.04 Uiso 1 1 calc R . .
C10 C 0.6682(2) 0.1354(2) 0.47952(10) 0.0476(5) Uani 1 1 d . . .
H10B H 0.6007 0.2236 0.4972 0.057 Uiso 1 1 calc R . .
H10A H 0.623 0.065 0.4948 0.057 Uiso 1 1 calc R . .
C11 C 0.8006(3) 0.1131(2) 0.51005(10) 0.0539(6) Uani 1 1 d . . .
H11B H 0.7746 0.1225 0.5616 0.065 Uiso 1 1 calc R . .
H11A H 0.8631 0.0208 0.4969 0.065 Uiso 1 1 calc R . .
C12 C 0.8788(2) 0.2129(2) 0.48396(10) 0.0477(5) Uani 1 1 d . . .
H12B H 0.9671 0.1926 0.5025 0.057 Uiso 1 1 calc R . .
H12A H 0.8201 0.3045 0.5015 0.057 Uiso 1 1 calc R . .
C13 C 0.9138(2) 0.20802(18) 0.40432(9) 0.0352(4) Uani 1 1 d . . .
H13B H 0.9808 0.1194 0.387 0.042 Uiso 1 1 calc R . .
H13A H 0.96 0.2777 0.389 0.042 Uiso 1 1 calc R . .
C14 C 0.47282(18) 0.42663(16) 0.34110(9) 0.0291(4) Uani 1 1 d . . .
C15 C 0.3879(2) 0.3673(2) 0.31203(11) 0.0452(5) Uani 1 1 d . . .
H15 H 0.4075 0.3476 0.2631 0.054 Uiso 1 1 calc R . .
C16 C 0.2754(2) 0.3365(2) 0.35330(12) 0.0541(6) Uani 1 1 d . . .
H16 H 0.2194 0.2949 0.3327 0.065 Uiso 1 1 calc R . .
C17 C 0.2447(2) 0.3662(2) 0.42413(12) 0.0476(5) Uani 1 1 d . . .
H17 H 0.1676 0.3451 0.4525 0.057 Uiso 1 1 calc R . .
C18 C 0.3265(2) 0.42665(18) 0.45370(10) 0.0382(4) Uani 1 1 d . . .
H18 H 0.3051 0.4477 0.5025 0.046 Uiso 1 1 calc R . .
C19 C 0.43973(19) 0.45695(16) 0.41279(9) 0.0307(4) Uani 1 1 d . . .
H19 H 0.4952 0.4987 0.4338 0.037 Uiso 1 1 calc R . .
C20 C 0.69824(19) 0.55717(16) 0.32647(8) 0.0288(4) Uani 1 1 d . . .
C21 C 0.6164(2) 0.67850(17) 0.36269(9) 0.0355(4) Uani 1 1 d . . .
H21 H 0.5168 0.7047 0.3671 0.043 Uiso 1 1 calc R . .
C22 C 0.6788(2) 0.76025(18) 0.39198(10) 0.0428(5) Uani 1 1 d . . .
H22 H 0.6219 0.8418 0.4166 0.051 Uiso 1 1 calc R . .
C23 C 0.8231(2) 0.72432(19) 0.38571(10) 0.0450(5) Uani 1 1 d . . .
H23 H 0.8656 0.7806 0.4062 0.054 Uiso 1 1 calc R . .
C24 C 0.9058(2) 0.60578(19) 0.34942(11) 0.0443(5) Uani 1 1 d . . .
H24 H 1.0054 0.581 0.3447 0.053 Uiso 1 1 calc R . .
C25 C 0.8438(2) 0.52313(18) 0.31992(10) 0.0376(4) Uani 1 1 d . . .
H25 H 0.9014 0.4423 0.2949 0.045 Uiso 1 1 calc R . .
C26 C 1.3763(2) -0.2266(2) 0.17495(11) 0.0443(5) Uani 1 1 d . . .
H26C H 1.4524 -0.1985 0.1464 0.066 Uiso 1 1 calc R . .
H26B H 1.3242 -0.2582 0.1445 0.066 Uiso 1 1 calc R . .
H26A H 1.4164 -0.2993 0.204 0.066 Uiso 1 1 calc R . .
C27 C 1.1289(2) -0.15395(19) 0.29166(10) 0.0399(4) Uani 1 1 d . . .
H27C H 1.1828 -0.2299 0.3148 0.06 Uiso 1 1 calc R . .
H27B H 1.0711 -0.185 0.2642 0.06 Uiso 1 1 calc R . .
H27A H 1.0676 -0.0852 0.3269 0.06 Uiso 1 1 calc R . .
C28 C 1.3585(2) -0.0242(2) 0.28948(11) 0.0467(5) Uani 1 1 d . . .
H28C H 1.3985 -0.0981 0.3179 0.07 Uiso 1 1 calc R . .
H28B H 1.2968 0.0524 0.3201 0.07 Uiso 1 1 calc R . .
H28A H 1.4348 0.0027 0.2603 0.07 Uiso 1 1 calc R . .
C29 C 1.4326(2) 0.0918(3) 0.11002(16) 0.0870(11) Uani 1 1 d . . .
H29C H 1.4716 -0.0001 0.0895 0.131 Uiso 1 1 calc R . .
H29B H 1.4658 0.0974 0.1537 0.131 Uiso 1 1 calc R . .
H29A H 1.4634 0.1537 0.0773 0.131 Uiso 1 1 calc R . .
C30 C 1.1840(2) 0.1241(2) 0.04194(10) 0.0463(5) Uani 1 1 d . . .
H30C H 1.2185 0.185 0.0098 0.069 Uiso 1 1 calc R . .
H30B H 1.0811 0.1483 0.0482 0.069 Uiso 1 1 calc R . .
H30A H 1.2254 0.0316 0.0226 0.069 Uiso 1 1 calc R . .
C31 C 1.1696(3) 0.3218(2) 0.15655(12) 0.0541(6) Uani 1 1 d . . .
H31C H 1.2132 0.3729 0.1218 0.081 Uiso 1 1 calc R . .
H31B H 1.1944 0.3343 0.2018 0.081 Uiso 1 1 calc R . .
H31A H 1.067 0.3538 0.1608 0.081 Uiso 1 1 calc R . .
C32 C 0.75845(19) -0.07690(19) 0.21585(10) 0.0388(4) Uani 1 1 d . . .
H32B H 0.6792 0.004 0.2125 0.047 Uiso 1 1 calc R . .
H32A H 0.7546 -0.0985 0.2655 0.047 Uiso 1 1 calc R . .
C33 C 0.7506(2) -0.1933(2) 0.17340(12) 0.0464(5) Uani 1 1 d . . .
H33B H 0.6967 -0.1616 0.1359 0.056 Uiso 1 1 calc R . .
H33A H 0.7057 -0.252 0.2032 0.056 Uiso 1 1 calc R . .
C34 C 0.9031(2) -0.26630(19) 0.14331(12) 0.0440(5) Uani 1 1 d . . .
H34B H 0.9474 -0.3282 0.1769 0.053 Uiso 1 1 calc R . .
H34A H 0.912 -0.3177 0.0994 0.053 Uiso 1 1 calc R . .
C35 C 0.9675(2) -0.15343(18) 0.13034(10) 0.0371(4) Uani 1 1 d . . .
H35B H 1.0694 -0.1847 0.1316 0.044 Uiso 1 1 calc R . .
H35A H 0.9551 -0.1158 0.0844 0.044 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P C20 1.8311(18) . ?
P C14 1.8339(18) . ?
P C1 1.8910(16) . ?
Si1 N3 1.6988(14) . ?
Si1 C26 1.8751(19) . ?
Si1 C28 1.876(2) . ?
Si1 C27 1.8808(19) . ?
Si2 N3 1.7016(14) . ?
Si2 C30 1.871(2) . ?
Si2 C29 1.873(2) . ?
Si2 C31 1.880(2) . ?
Mg N3 1.9891(14) . ?
Mg O 2.0113(12) . ?
Mg N2 2.0668(14) . ?
Mg N1 2.0844(14) . ?
O C35 1.448(2) . ?
O C32 1.451(2) . ?
N1 C1 1.331(2) . ?
N1 C2 1.463(2) . ?
N2 C1 1.330(2) . ?
N2 C8 1.458(2) . ?
C2 C7 1.521(2) . ?
C2 C3 1.523(2) . ?
C2 H2 1 . ?
C3 C4 1.528(2) . ?
C3 H3B 0.99 . ?
C3 H3A 0.99 . ?
C4 C5 1.519(3) . ?
C4 H4B 0.99 . ?
C4 H4A 0.99 . ?
C5 C6 1.520(2) . ?
C5 H5B 0.99 . ?
C5 H5A 0.99 . ?
C6 C7 1.527(3) . ?
C6 H6B 0.99 . ?
C6 H6A 0.99 . ?
C7 H7B 0.99 . ?
C7 H7A 0.99 . ?
C8 C9 1.524(2) . ?
C8 C13 1.532(2) . ?
C8 H8 1 . ?
C9 C10 1.530(2) . ?
C9 H9B 0.99 . ?
C9 H9A 0.99 . ?
C10 C11 1.520(3) . ?
C10 H10B 0.99 . ?
C10 H10A 0.99 . ?
C11 C12 1.514(3) . ?
C11 H11B 0.99 . ?
C11 H11A 0.99 . ?
C12 C13 1.527(3) . ?
C12 H12B 0.99 . ?
C12 H12A 0.99 . ?
C13 H13B 0.99 . ?
C13 H13A 0.99 . ?
C14 C15 1.392(3) . ?
C14 C19 1.393(2) . ?
C15 C16 1.385(3) . ?
C15 H15 0.95 . ?
C16 C17 1.377(3) . ?
C16 H16 0.95 . ?
C17 C18 1.379(3) . ?
C17 H17 0.95 . ?
C18 C19 1.385(3) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C25 1.390(3) . ?
C20 C21 1.403(2) . ?
C21 C22 1.380(3) . ?
C21 H21 0.95 . ?
C22 C23 1.378(3) . ?
C22 H22 0.95 . ?
C23 C24 1.385(3) . ?
C23 H23 0.95 . ?
C24 C25 1.387(3) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C26 H26C 0.98 . ?
C26 H26B 0.98 . ?
C26 H26A 0.98 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C29 H29C 0.98 . ?
C29 H29B 0.98 . ?
C29 H29A 0.98 . ?
C30 H30C 0.98 . ?
C30 H30B 0.98 . ?
C30 H30A 0.98 . ?
C31 H31C 0.98 . ?
C31 H31B 0.98 . ?
C31 H31A 0.98 . ?
C32 C33 1.503(3) . ?
C32 H32B 0.99 . ?
C32 H32A 0.99 . ?
C33 C34 1.512(3) . ?
C33 H33B 0.99 . ?
C33 H33A 0.99 . ?
C34 C35 1.503(3) . ?
C34 H34B 0.99 . ?
C34 H34A 0.99 . ?
C35 H35B 0.99 . ?
C35 H35A 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 P C14 107.19(8) . . ?
C20 P C1 101.61(7) . . ?
C14 P C1 104.81(7) . . ?
N3 Si1 C26 114.05(8) . . ?
N3 Si1 C28 112.95(8) . . ?
C26 Si1 C28 107.74(10) . . ?
N3 Si1 C27 110.64(8) . . ?
C26 Si1 C27 104.66(9) . . ?
C28 Si1 C27 106.19(9) . . ?
N3 Si2 C30 111.06(8) . . ?
N3 Si2 C29 115.51(9) . . ?
C30 Si2 C29 105.78(13) . . ?
N3 Si2 C31 110.82(9) . . ?
C30 Si2 C31 106.58(10) . . ?
C29 Si2 C31 106.56(14) . . ?
N3 Mg O 107.24(6) . . ?
N3 Mg N2 130.06(6) . . ?
O Mg N2 112.33(5) . . ?
N3 Mg N1 132.06(6) . . ?
O Mg N1 103.33(6) . . ?
N2 Mg N1 65.35(5) . . ?
C35 O C32 109.77(12) . . ?
C35 O Mg 124.56(10) . . ?
C32 O Mg 125.34(10) . . ?
C1 N1 C2 123.26(13) . . ?
C1 N1 Mg 89.55(10) . . ?
C2 N1 Mg 146.47(10) . . ?
C1 N2 C8 124.50(13) . . ?
C1 N2 Mg 90.34(9) . . ?
C8 N2 Mg 145.16(11) . . ?
Si1 N3 Si2 126.27(8) . . ?
Si1 N3 Mg 117.71(7) . . ?
Si2 N3 Mg 115.89(8) . . ?
N2 C1 N1 114.72(14) . . ?
N2 C1 P 127.58(12) . . ?
N1 C1 P 117.50(12) . . ?
N1 C2 C7 112.85(14) . . ?
N1 C2 C3 109.48(13) . . ?
C7 C2 C3 110.00(13) . . ?
N1 C2 H2 108.1 . . ?
C7 C2 H2 108.1 . . ?
C3 C2 H2 108.1 . . ?
C2 C3 C4 111.14(14) . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
H3B C3 H3A 108 . . ?
C5 C4 C3 111.56(15) . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
H4B C4 H4A 108 . . ?
C4 C5 C6 110.93(15) . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
H5B C5 H5A 108 . . ?
C5 C6 C7 111.13(15) . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
H6B C6 H6A 108 . . ?
C2 C7 C6 111.25(15) . . ?
C2 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C2 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
H7B C7 H7A 108 . . ?
N2 C8 C9 109.83(13) . . ?
N2 C8 C13 110.26(14) . . ?
C9 C8 C13 110.43(14) . . ?
N2 C8 H8 108.8 . . ?
C9 C8 H8 108.8 . . ?
C13 C8 H8 108.8 . . ?
C8 C9 C10 112.03(16) . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
H9B C9 H9A 107.9 . . ?
C11 C10 C9 111.22(17) . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
H10B C10 H10A 108 . . ?
C12 C11 C10 111.25(17) . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
H11B C11 H11A 108 . . ?
C11 C12 C13 111.41(17) . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
H12B C12 H12A 108 . . ?
C12 C13 C8 111.53(16) . . ?
C12 C13 H13B 109.3 . . ?
C8 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C8 C13 H13A 109.3 . . ?
H13B C13 H13A 108 . . ?
C15 C14 C19 118.14(17) . . ?
C15 C14 P 114.82(14) . . ?
C19 C14 P 126.89(14) . . ?
C16 C15 C14 121.05(19) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.63(19) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 120.54(18) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 120.52(17) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C25 C20 C21 118.06(17) . . ?
C25 C20 P 122.99(13) . . ?
C21 C20 P 118.08(14) . . ?
C22 C21 C20 120.82(18) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.41(18) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.65(18) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.84(17) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
Si1 C26 H26C 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29C C29 H29B 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
H29B C29 H29A 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31C C31 H31B 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
H31C C31 H31A 109.5 . . ?
H31B C31 H31A 109.5 . . ?
O C32 C33 105.85(14) . . ?
O C32 H32B 110.6 . . ?
C33 C32 H32B 110.6 . . ?
O C32 H32A 110.6 . . ?
C33 C32 H32A 110.6 . . ?
H32B C32 H32A 108.7 . . ?
C32 C33 C34 103.79(16) . . ?
C32 C33 H33B 111 . . ?
C34 C33 H33B 111 . . ?
C32 C33 H33A 111 . . ?
C34 C33 H33A 111 . . ?
H33B C33 H33A 109 . . ?
C35 C34 C33 102.62(15) . . ?
C35 C34 H34B 111.2 . . ?
C33 C34 H34B 111.2 . . ?
C35 C34 H34A 111.2 . . ?
C33 C34 H34A 111.2 . . ?
H34B C34 H34A 109.2 . . ?
O C35 C34 104.61(14) . . ?
O C35 H35B 110.8 . . ?
C34 C35 H35B 110.8 . . ?
O C35 H35A 110.8 . . ?
C34 C35 H35A 110.8 . . ?
H35B C35 H35A 108.9 . . ?
_database_code_depnum_ccdc_archive 'CCDC 996738'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound15-mar511

_audit_creation_date             2011-03-12T12:26:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H70 Mg N3 O P Si2'
_chemical_formula_sum            'C35 H70 Mg N3 O P Si2'
_chemical_formula_weight         660.4
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2018(3)
_cell_length_b                   16.0675(3)
_cell_length_c                   18.2651(3)
_cell_angle_alpha                87.827(1)
_cell_angle_beta                 80.418(1)
_cell_angle_gamma                85.172(1)
_cell_volume                     4093.92(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    18622
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_T_max  0.7456

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Bruker-Nonius FR591 rotating anode'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0608219
_diffrn_orient_matrix_UB_21      -0.0164620
_diffrn_orient_matrix_UB_31      -0.0340737
_diffrn_orient_matrix_UB_12      -0.0243425
_diffrn_orient_matrix_UB_22      -0.0068365
_diffrn_orient_matrix_UB_32      0.0571323
_diffrn_orient_matrix_UB_13      -0.0057169
_diffrn_orient_matrix_UB_23      0.0551800
_diffrn_orient_matrix_UB_33      0.0026897
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       "φ & ω scans'"
_diffrn_detector_area_resol_mean 9.091
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_number            79546
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             18752
_reflns_number_gt                13481
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 One of the SiMe3 groups is disordered and was modelled over two positions
 with the SAME restraint relating the two components and the lower occupancy 
 position isotropic 
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0718P)²+1.9722P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         18752
_refine_ls_number_parameters     788
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.178

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.89761(4) 0.56885(4) 0.39180(3) 0.01997(13) Uani 1 1 d . . .
P2 P 0.53447(4) -0.08534(4) 0.67345(3) 0.02338(13) Uani 1 1 d . . .
Si1 Si 0.62128(5) 0.47366(4) 0.11199(4) 0.02872(16) Uani 1 1 d . . .
Si2 Si 0.76247(5) 0.33728(4) 0.15696(4) 0.02787(15) Uani 1 1 d . . .
Si3 Si 0.86022(5) 0.04119(4) 0.90910(4) 0.03077(16) Uani 1 1 d . . .
Si4 Si 0.76070(6) 0.17707(4) 0.82378(4) 0.03886(19) Uani 1 1 d . . .
Mg1 Mg 0.79538(5) 0.52342(5) 0.18542(4) 0.02221(17) Uani 1 1 d . . .
Mg2 Mg 0.77218(5) -0.00931(5) 0.77144(4) 0.02235(17) Uani 1 1 d . A .
O1 O 0.83684(13) 0.61171(10) 0.10695(8) 0.0330(4) Uani 1 1 d . . .
O2 O 0.89641(11) -0.07584(10) 0.72913(9) 0.0263(4) Uani 1 1 d . . .
N1 N 0.90746(13) 0.51765(12) 0.24649(10) 0.0228(4) Uani 1 1 d . . .
N2 N 0.76223(13) 0.57928(11) 0.28722(9) 0.0215(4) Uani 1 1 d . . .
N3 N 0.72276(14) 0.43924(12) 0.14599(10) 0.0259(4) Uani 1 1 d . . .
N4 N 0.70047(13) -0.00911(11) 0.68173(10) 0.0221(4) Uani 1 1 d . . .
N5 N 0.66009(13) -0.08487(11) 0.78537(10) 0.0232(4) Uani 1 1 d . . .
N6 N 0.80292(15) 0.07629(12) 0.83803(10) 0.0293(5) Uani 1 1 d . A .
C1 C 0.84950(15) 0.55607(13) 0.30248(11) 0.0198(4) Uani 1 1 d . . .
C2 C 1.01057(16) 0.50149(15) 0.24403(12) 0.0257(5) Uani 1 1 d . . .
H2 H 1.0308 0.5393 0.2797 0.031 Uiso 1 1 calc R . .
C3 C 1.03898(18) 0.41334(17) 0.26572(16) 0.0375(6) Uani 1 1 d . . .
H3B H 1.0166 0.3747 0.2325 0.045 Uiso 1 1 calc R . .
H3A H 1.0075 0.4014 0.3172 0.045 Uiso 1 1 calc R . .
C4 C 1.14800(19) 0.39788(18) 0.26095(17) 0.0418(7) Uani 1 1 d . . .
H4B H 1.1644 0.3383 0.2727 0.05 Uiso 1 1 calc R . .
H4A H 1.1694 0.4319 0.2982 0.05 Uiso 1 1 calc R . .
C5 C 1.20085(19) 0.4204(2) 0.18308(16) 0.0484(8) Uani 1 1 d . . .
H5B H 1.2708 0.4147 0.1829 0.058 Uiso 1 1 calc R . .
H5A H 1.1862 0.3815 0.1465 0.058 Uiso 1 1 calc R . .
C6 C 1.1708(2) 0.5080(2) 0.16139(18) 0.0550(8) Uani 1 1 d . . .
H6B H 1.2023 0.5201 0.11 0.066 Uiso 1 1 calc R . .
H6A H 1.1927 0.5471 0.1945 0.066 Uiso 1 1 calc R . .
C7 C 1.0622(2) 0.5231(2) 0.16591(15) 0.0462(7) Uani 1 1 d . . .
H7B H 1.0408 0.4883 0.1292 0.055 Uiso 1 1 calc R . .
H7A H 1.0455 0.5824 0.1535 0.055 Uiso 1 1 calc R . .
C8 C 0.68098(15) 0.61327(13) 0.33945(12) 0.0210(4) Uani 1 1 d . . .
H8 H 0.6986 0.6112 0.3903 0.025 Uiso 1 1 calc R . .
C9 C 0.59578(16) 0.56138(15) 0.34000(13) 0.0277(5) Uani 1 1 d . . .
H9B H 0.6126 0.5035 0.3568 0.033 Uiso 1 1 calc R . .
H9A H 0.5818 0.5592 0.2888 0.033 Uiso 1 1 calc R . .
C10 C 0.50614(17) 0.59726(16) 0.39100(15) 0.0327(6) Uani 1 1 d . . .
H10B H 0.4517 0.5639 0.3871 0.039 Uiso 1 1 calc R . .
H10A H 0.5174 0.5932 0.4431 0.039 Uiso 1 1 calc R . .
C11 C 0.48064(18) 0.68823(17) 0.37065(16) 0.0378(6) Uani 1 1 d . . .
H11B H 0.4256 0.7109 0.4069 0.045 Uiso 1 1 calc R . .
H11A H 0.4615 0.6917 0.3209 0.045 Uiso 1 1 calc R . .
C12 C 0.56547(18) 0.74038(15) 0.37046(15) 0.0356(6) Uani 1 1 d . . .
H12B H 0.5803 0.7417 0.4215 0.043 Uiso 1 1 calc R . .
H12A H 0.5485 0.7985 0.3543 0.043 Uiso 1 1 calc R . .
C13 C 0.65381(17) 0.70413(14) 0.31824(13) 0.0277(5) Uani 1 1 d . . .
H13B H 0.6406 0.7071 0.2666 0.033 Uiso 1 1 calc R . .
H13A H 0.7083 0.7381 0.3203 0.033 Uiso 1 1 calc R . .
C14 C 0.81433(16) 0.51011(13) 0.46183(11) 0.0206(4) Uani 1 1 d . . .
H14 H 0.7532 0.5454 0.4769 0.025 Uiso 1 1 calc R . .
C15 C 0.86324(17) 0.48901(15) 0.53024(12) 0.0263(5) Uani 1 1 d . . .
H15B H 0.9266 0.4589 0.5141 0.032 Uiso 1 1 calc R . .
H15A H 0.8737 0.5415 0.5533 0.032 Uiso 1 1 calc R . .
C16 C 0.80314(18) 0.43496(15) 0.58812(13) 0.0308(5) Uani 1 1 d . . .
H16B H 0.8383 0.4206 0.6299 0.037 Uiso 1 1 calc R . .
H16A H 0.7422 0.467 0.608 0.037 Uiso 1 1 calc R . .
C17 C 0.78170(18) 0.35480(15) 0.55381(13) 0.0310(5) Uani 1 1 d . . .
H17B H 0.7395 0.3227 0.5911 0.037 Uiso 1 1 calc R . .
H17A H 0.8422 0.3198 0.5389 0.037 Uiso 1 1 calc R . .
C18 C 0.73297(17) 0.37484(15) 0.48587(13) 0.0287(5) Uani 1 1 d . . .
H18B H 0.7233 0.3221 0.4628 0.034 Uiso 1 1 calc R . .
H18A H 0.6693 0.4045 0.5017 0.034 Uiso 1 1 calc R . .
C19 C 0.79306(17) 0.42897(14) 0.42867(12) 0.0250(5) Uani 1 1 d . . .
H19B H 0.7584 0.4427 0.3865 0.03 Uiso 1 1 calc R . .
H19A H 0.8542 0.397 0.4093 0.03 Uiso 1 1 calc R . .
C20 C 0.86709(16) 0.68227(14) 0.40929(12) 0.0235(5) Uani 1 1 d . . .
H20 H 0.7966 0.6956 0.4116 0.028 Uiso 1 1 calc R . .
C21 C 0.8967(2) 0.70544(15) 0.48257(13) 0.0319(6) Uani 1 1 d . . .
H21B H 0.8561 0.6783 0.5246 0.038 Uiso 1 1 calc R . .
H21A H 0.9641 0.6842 0.4831 0.038 Uiso 1 1 calc R . .
C22 C 0.8866(2) 0.80016(16) 0.49275(14) 0.0372(6) Uani 1 1 d . . .
H22B H 0.8182 0.8208 0.4969 0.045 Uiso 1 1 calc R . .
H22A H 0.9087 0.8129 0.5394 0.045 Uiso 1 1 calc R . .
C23 C 0.9448(2) 0.84490(16) 0.42783(15) 0.0364(6) Uani 1 1 d . . .
H23B H 0.9363 0.906 0.4353 0.044 Uiso 1 1 calc R . .
H23A H 1.0137 0.8269 0.4253 0.044 Uiso 1 1 calc R . .
C24 C 0.9124(2) 0.82491(16) 0.35566(15) 0.0402(6) Uani 1 1 d . . .
H24B H 0.9518 0.8529 0.3136 0.048 Uiso 1 1 calc R . .
H24A H 0.8448 0.8467 0.357 0.048 Uiso 1 1 calc R . .
C25 C 0.9216(2) 0.73064(15) 0.34388(13) 0.0346(6) Uani 1 1 d . . .
H25B H 0.9902 0.7103 0.3369 0.041 Uiso 1 1 calc R . .
H25A H 0.8968 0.7194 0.298 0.041 Uiso 1 1 calc R . .
C26 C 0.6070(2) 0.59133(17) 0.10823(16) 0.0418(7) Uani 1 1 d . . .
H26C H 0.6606 0.6126 0.0737 0.063 Uiso 1 1 calc R . .
H26B H 0.6063 0.6127 0.1579 0.063 Uiso 1 1 calc R . .
H26A H 0.5466 0.6099 0.0911 0.063 Uiso 1 1 calc R . .
C27 C 0.6217(2) 0.4377(2) 0.01538(14) 0.0469(7) Uani 1 1 d . . .
H27C H 0.6188 0.3769 0.0163 0.07 Uiso 1 1 calc R . .
H27B H 0.6805 0.4526 -0.0168 0.07 Uiso 1 1 calc R . .
H27A H 0.566 0.4647 -0.0038 0.07 Uiso 1 1 calc R . .
C28 C 0.50666(18) 0.44353(18) 0.17062(14) 0.0359(6) Uani 1 1 d . . .
H28C H 0.4519 0.4705 0.1501 0.054 Uiso 1 1 calc R . .
H28B H 0.504 0.4616 0.2216 0.054 Uiso 1 1 calc R . .
H28A H 0.5044 0.3827 0.1706 0.054 Uiso 1 1 calc R . .
C29 C 0.8802(2) 0.3131(2) 0.09478(19) 0.0551(8) Uani 1 1 d . . .
H29C H 0.906 0.2565 0.1062 0.083 Uiso 1 1 calc R . .
H29B H 0.9254 0.3533 0.1029 0.083 Uiso 1 1 calc R . .
H29A H 0.8707 0.317 0.0428 0.083 Uiso 1 1 calc R . .
C30 C 0.6792(2) 0.25829(17) 0.13821(16) 0.0399(6) Uani 1 1 d . . .
H30C H 0.6716 0.2624 0.0858 0.06 Uiso 1 1 calc R . .
H30B H 0.6166 0.2694 0.1695 0.06 Uiso 1 1 calc R . .
H30A H 0.706 0.202 0.1496 0.06 Uiso 1 1 calc R . .
C31 C 0.7831(2) 0.31523(17) 0.25519(15) 0.0379(6) Uani 1 1 d . . .
H31C H 0.8052 0.2563 0.2609 0.057 Uiso 1 1 calc R . .
H31B H 0.7231 0.3275 0.2895 0.057 Uiso 1 1 calc R . .
H31A H 0.8317 0.3504 0.2664 0.057 Uiso 1 1 calc R . .
C32 C 0.8653(2) 0.60274(17) 0.02726(13) 0.0361(6) Uani 1 1 d . . .
H32B H 0.824 0.5653 0.0077 0.043 Uiso 1 1 calc R . .
H32A H 0.9328 0.5797 0.0153 0.043 Uiso 1 1 calc R . .
C33 C 0.8530(2) 0.68992(17) -0.00494(13) 0.0375(6) Uani 1 1 d . . .
H33B H 0.8987 0.6974 -0.0515 0.045 Uiso 1 1 calc R . .
H33A H 0.7869 0.7033 -0.0149 0.045 Uiso 1 1 calc R . .
C34 C 0.8740(3) 0.7422(2) 0.05522(17) 0.0727(12) Uani 1 1 d . . .
H34B H 0.9433 0.7502 0.0485 0.087 Uiso 1 1 calc R . .
H34A H 0.8381 0.7978 0.0545 0.087 Uiso 1 1 calc R . .
C35 C 0.8441(3) 0.69781(17) 0.12537(15) 0.0512(8) Uani 1 1 d . . .
H35B H 0.8919 0.7008 0.1588 0.061 Uiso 1 1 calc R . .
H35A H 0.7815 0.7227 0.1505 0.061 Uiso 1 1 calc R . .
C36 C 0.63863(15) -0.05997(14) 0.71883(12) 0.0215(5) Uani 1 1 d . A .
C37 C 0.70460(16) 0.01547(14) 0.60303(11) 0.0224(5) Uani 1 1 d . A .
H37 H 0.6793 -0.0295 0.5771 0.027 Uiso 1 1 calc R . .
C38 C 0.64412(18) 0.09726(15) 0.59390(12) 0.0307(5) Uani 1 1 d . . .
H38B H 0.6644 0.1408 0.6235 0.037 Uiso 1 1 calc R A .
H38A H 0.576 0.0893 0.6132 0.037 Uiso 1 1 calc R . .
C39 C 0.6543(2) 0.12643(17) 0.51254(13) 0.0400(7) Uani 1 1 d . A .
H39B H 0.6279 0.0855 0.4838 0.048 Uiso 1 1 calc R . .
H39A H 0.6168 0.1808 0.5089 0.048 Uiso 1 1 calc R . .
C40 C 0.7587(2) 0.13572(17) 0.47921(14) 0.0420(7) Uani 1 1 d . . .
H40B H 0.7633 0.1525 0.4261 0.05 Uiso 1 1 calc R A .
H40A H 0.7837 0.18 0.5051 0.05 Uiso 1 1 calc R . .
C41 C 0.8184(2) 0.05380(16) 0.48661(13) 0.0351(6) Uani 1 1 d . A .
H41B H 0.8865 0.0614 0.4669 0.042 Uiso 1 1 calc R . .
H41A H 0.7971 0.0108 0.457 0.042 Uiso 1 1 calc R . .
C42 C 0.80852(17) 0.02427(15) 0.56827(12) 0.0268(5) Uani 1 1 d . . .
H42B H 0.8457 -0.0303 0.5715 0.032 Uiso 1 1 calc R A .
H42A H 0.8359 0.0648 0.5967 0.032 Uiso 1 1 calc R . .
C43 C 0.59976(16) -0.13178(14) 0.84200(12) 0.0229(5) Uani 1 1 d . A .
H43 H 0.5403 -0.1431 0.8228 0.027 Uiso 1 1 calc R . .
C44 C 0.5717(2) -0.08046(15) 0.91240(13) 0.0354(6) Uani 1 1 d . . .
H44B H 0.6305 -0.0645 0.929 0.042 Uiso 1 1 calc R A .
H44A H 0.5338 -0.0285 0.9009 0.042 Uiso 1 1 calc R . .
C45 C 0.5132(2) -0.12898(17) 0.97532(14) 0.0433(7) Uani 1 1 d . A .
H45B H 0.4989 -0.0946 1.0203 0.052 Uiso 1 1 calc R . .
H45A H 0.4516 -0.1404 0.9607 0.052 Uiso 1 1 calc R . .
C46 C 0.5673(2) -0.21116(16) 0.99303(13) 0.0381(6) Uani 1 1 d . . .
H46B H 0.6261 -0.1997 1.0122 0.046 Uiso 1 1 calc R A .
H46A H 0.5268 -0.2427 1.032 0.046 Uiso 1 1 calc R . .
C47 C 0.59419(18) -0.26314(15) 0.92391(13) 0.0283(5) Uani 1 1 d . A .
H47B H 0.5352 -0.2794 0.9079 0.034 Uiso 1 1 calc R . .
H47A H 0.6324 -0.3148 0.9357 0.034 Uiso 1 1 calc R . .
C48 C 0.65207(17) -0.21492(14) 0.86040(12) 0.0251(5) Uani 1 1 d . . .
H48B H 0.7143 -0.2043 0.8744 0.03 Uiso 1 1 calc R A .
H48A H 0.6652 -0.2496 0.8156 0.03 Uiso 1 1 calc R . .
C49 C 0.42916(16) -0.04643(14) 0.74288(13) 0.0250(5) Uani 1 1 d . . .
H49 H 0.4211 -0.0868 0.7861 0.03 Uiso 1 1 calc R . .
C50 C 0.33730(18) -0.03931(17) 0.70776(16) 0.0380(6) Uani 1 1 d . . .
H50B H 0.3469 -0.0031 0.6625 0.046 Uiso 1 1 calc R . .
H50A H 0.3246 -0.0954 0.6928 0.046 Uiso 1 1 calc R . .
C51 C 0.25025(19) -0.00289(18) 0.76185(18) 0.0455(7) Uani 1 1 d . . .
H51B H 0.1936 0.0035 0.7364 0.055 Uiso 1 1 calc R . .
H51A H 0.2363 -0.0423 0.8046 0.055 Uiso 1 1 calc R . .
C52 C 0.26748(19) 0.08120(17) 0.79000(17) 0.0418(7) Uani 1 1 d . . .
H52B H 0.2122 0.1004 0.8277 0.05 Uiso 1 1 calc R . .
H52A H 0.2728 0.1227 0.7483 0.05 Uiso 1 1 calc R . .
C53 C 0.35842(19) 0.07579(17) 0.82414(16) 0.0394(6) Uani 1 1 d . . .
H53B H 0.3496 0.0403 0.8699 0.047 Uiso 1 1 calc R . .
H53A H 0.3708 0.1323 0.8381 0.047 Uiso 1 1 calc R . .
C54 C 0.44448(17) 0.03932(15) 0.77044(14) 0.0305(5) Uani 1 1 d . . .
H54B H 0.5014 0.0343 0.7955 0.037 Uiso 1 1 calc R . .
H54A H 0.4575 0.0782 0.7272 0.037 Uiso 1 1 calc R . .
C55 C 0.54203(16) -0.20196(14) 0.67974(12) 0.0240(5) Uani 1 1 d . . .
H55 H 0.5268 -0.2206 0.7329 0.029 Uiso 1 1 calc R . .
C56 C 0.47018(19) -0.23417(16) 0.63593(16) 0.0373(6) Uani 1 1 d . . .
H56B H 0.4044 -0.2165 0.6606 0.045 Uiso 1 1 calc R . .
H56A H 0.4794 -0.2084 0.5854 0.045 Uiso 1 1 calc R . .
C57 C 0.4802(2) -0.32885(16) 0.62966(18) 0.0430(7) Uani 1 1 d . . .
H57B H 0.4355 -0.3457 0.5977 0.052 Uiso 1 1 calc R . .
H57A H 0.4625 -0.3549 0.6795 0.052 Uiso 1 1 calc R . .
C58 C 0.5823(2) -0.36053(16) 0.59695(15) 0.0388(6) Uani 1 1 d . . .
H58B H 0.5875 -0.4224 0.5966 0.047 Uiso 1 1 calc R . .
H58A H 0.5978 -0.3396 0.545 0.047 Uiso 1 1 calc R . .
C59 C 0.65277(18) -0.33103(16) 0.64233(15) 0.0340(6) Uani 1 1 d . . .
H59B H 0.7188 -0.35 0.6192 0.041 Uiso 1 1 calc R . .
H59A H 0.6407 -0.3562 0.693 0.041 Uiso 1 1 calc R . .
C60 C 0.64376(17) -0.23598(15) 0.64711(13) 0.0289(5) Uani 1 1 d . . .
H60B H 0.6617 -0.2111 0.5968 0.035 Uiso 1 1 calc R . .
H60A H 0.689 -0.219 0.6785 0.035 Uiso 1 1 calc R . .
C61 C 0.8813(2) -0.07597(17) 0.90927(15) 0.0420(7) Uani 1 1 d . . .
H61C H 0.9242 -0.0932 0.8637 0.063 Uiso 1 1 calc R . .
H61B H 0.8201 -0.1007 0.9117 0.063 Uiso 1 1 calc R . .
H61A H 0.9107 -0.0951 0.9525 0.063 Uiso 1 1 calc R . .
C62 C 0.7923(3) 0.0659(2) 1.00393(15) 0.0622(10) Uani 1 1 d . . .
H62C H 0.8271 0.0391 1.0417 0.093 Uiso 1 1 calc R . .
H62B H 0.7286 0.0448 1.0095 0.093 Uiso 1 1 calc R . .
H62A H 0.7856 0.1265 1.0102 0.093 Uiso 1 1 calc R . .
C63 C 0.9805(3) 0.0823(3) 0.9035(2) 0.0681(11) Uani 1 1 d . . .
H63C H 1.0094 0.0615 0.9465 0.102 Uiso 1 1 calc R . .
H63B H 0.9734 0.1435 0.9033 0.102 Uiso 1 1 calc R . .
H63A H 1.0218 0.0635 0.8577 0.102 Uiso 1 1 calc R . .
C67 C 0.99022(17) -0.04379(16) 0.71098(14) 0.0329(6) Uani 1 1 d . A .
H67B H 1.0005 -0.0053 0.7495 0.039 Uiso 1 1 calc R . .
H67A H 0.9972 -0.0135 0.6624 0.039 Uiso 1 1 calc R . .
C68 C 1.05998(19) -0.11974(17) 0.70820(15) 0.0376(6) Uani 1 1 d . . .
H68B H 1.072 -0.1378 0.7585 0.045 Uiso 1 1 calc R A .
H68A H 1.1216 -0.1095 0.6763 0.045 Uiso 1 1 calc R . .
C69 C 1.0072(2) -0.18365(18) 0.67462(16) 0.0403(6) Uani 1 1 d . A .
H69B H 1.0149 -0.1765 0.6199 0.048 Uiso 1 1 calc R . .
H69A H 1.0303 -0.2414 0.6873 0.048 Uiso 1 1 calc R . .
C70 C 0.90361(19) -0.16374(15) 0.71058(15) 0.0344(6) Uani 1 1 d . A .
H70B H 0.8595 -0.1735 0.6757 0.041 Uiso 1 1 calc R . .
H70A H 0.8875 -0.199 0.7559 0.041 Uiso 1 1 calc R . .
C64 C 0.7570(5) 0.2499(3) 0.9009(2) 0.0737(19) Uani 0.756(5) 1 d PD A 1
H64A H 0.7236 0.2256 0.947 0.111 Uiso 0.756(5) 1 calc PR A 1
H64B H 0.723 0.3032 0.8894 0.111 Uiso 0.756(5) 1 calc PR A 1
H64C H 0.8226 0.2594 0.9069 0.111 Uiso 0.756(5) 1 calc PR A 1
C65 C 0.6265(3) 0.1804(2) 0.8108(2) 0.0445(11) Uani 0.756(5) 1 d PD A 1
H65A H 0.5888 0.1561 0.8551 0.067 Uiso 0.756(5) 1 calc PR A 1
H65B H 0.6214 0.1483 0.7673 0.067 Uiso 0.756(5) 1 calc PR A 1
H65C H 0.6021 0.2385 0.8035 0.067 Uiso 0.756(5) 1 calc PR A 1
C66 C 0.8227(4) 0.2222(3) 0.7371(3) 0.0531(13) Uani 0.756(5) 1 d PD A 1
H66A H 0.8251 0.1833 0.6967 0.08 Uiso 0.756(5) 1 calc PR A 1
H66B H 0.8881 0.2325 0.743 0.08 Uiso 0.756(5) 1 calc PR A 1
H66C H 0.7881 0.2751 0.7253 0.08 Uiso 0.756(5) 1 calc PR A 1
C64A C 0.8608(9) 0.2516(8) 0.8601(7) 0.050(3) Uiso 0.244(5) 1 d PD A 2
H64D H 0.9256 0.2342 0.8351 0.074 Uiso 0.244(5) 1 calc PR A 2
H64E H 0.8576 0.2443 0.9139 0.074 Uiso 0.244(5) 1 calc PR A 2
H64F H 0.8451 0.3105 0.8479 0.074 Uiso 0.244(5) 1 calc PR A 2
C65A C 0.6557(10) 0.2061(10) 0.8677(8) 0.065(4) Uiso 0.244(5) 1 d PD A 2
H65D H 0.6496 0.1852 0.9193 0.097 Uiso 0.244(5) 1 calc PR A 2
H65E H 0.6069 0.1834 0.8437 0.097 Uiso 0.244(5) 1 calc PR A 2
H65F H 0.6466 0.2672 0.8669 0.097 Uiso 0.244(5) 1 calc PR A 2
C66A C 0.7869(11) 0.2102(10) 0.7231(7) 0.040(4) Uiso 0.244(5) 1 d PD A 2
H66D H 0.8534 0.192 0.7027 0.059 Uiso 0.244(5) 1 calc PR A 2
H66E H 0.7774 0.2711 0.7185 0.059 Uiso 0.244(5) 1 calc PR A 2
H66F H 0.7436 0.1846 0.6955 0.059 Uiso 0.244(5) 1 calc PR A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C20 1.864(2) . ?
P1 C14 1.876(2) . ?
P1 C1 1.895(2) . ?
P2 C55 1.868(2) . ?
P2 C49 1.873(2) . ?
P2 C36 1.891(2) . ?
Si1 N3 1.705(2) . ?
Si1 C27 1.877(3) . ?
Si1 C28 1.882(3) . ?
Si1 C26 1.884(3) . ?
Si2 N3 1.703(2) . ?
Si2 C29 1.879(3) . ?
Si2 C31 1.881(3) . ?
Si2 C30 1.884(3) . ?
Si3 N6 1.698(2) . ?
Si3 C63 1.868(3) . ?
Si3 C62 1.876(3) . ?
Si3 C61 1.881(3) . ?
Si4 C65A 1.612(14) . ?
Si4 N6 1.705(2) . ?
Si4 C66 1.834(4) . ?
Si4 C64 1.856(4) . ?
Si4 C66A 1.880(13) . ?
Si4 C65 1.956(4) . ?
Si4 C64A 2.134(12) . ?
Mg1 N3 1.992(2) . ?
Mg1 O1 2.0295(17) . ?
Mg1 N2 2.0611(19) . ?
Mg1 N1 2.084(2) . ?
Mg2 N6 1.992(2) . ?
Mg2 O2 2.0356(17) . ?
Mg2 N5 2.059(2) . ?
Mg2 N4 2.0681(19) . ?
O1 C35 1.452(3) . ?
O1 C32 1.454(3) . ?
O2 C67 1.451(3) . ?
O2 C70 1.456(3) . ?
N1 C1 1.337(3) . ?
N1 C2 1.459(3) . ?
N2 C1 1.335(3) . ?
N2 C8 1.452(3) . ?
N4 C36 1.334(3) . ?
N4 C37 1.469(3) . ?
N5 C36 1.340(3) . ?
N5 C43 1.458(3) . ?
C2 C3 1.497(3) . ?
C2 C7 1.533(3) . ?
C2 H2 1 . ?
C3 C4 1.536(4) . ?
C3 H3B 0.99 . ?
C3 H3A 0.99 . ?
C4 C5 1.539(4) . ?
C4 H4B 0.99 . ?
C4 H4A 0.99 . ?
C5 C6 1.494(4) . ?
C5 H5B 0.99 . ?
C5 H5A 0.99 . ?
C6 C7 1.530(4) . ?
C6 H6B 0.99 . ?
C6 H6A 0.99 . ?
C7 H7B 0.99 . ?
C7 H7A 0.99 . ?
C8 C9 1.525(3) . ?
C8 C13 1.530(3) . ?
C8 H8 1 . ?
C9 C10 1.531(3) . ?
C9 H9B 0.99 . ?
C9 H9A 0.99 . ?
C10 C11 1.523(4) . ?
C10 H10B 0.99 . ?
C10 H10A 0.99 . ?
C11 C12 1.524(4) . ?
C11 H11B 0.99 . ?
C11 H11A 0.99 . ?
C12 C13 1.531(3) . ?
C12 H12B 0.99 . ?
C12 H12A 0.99 . ?
C13 H13B 0.99 . ?
C13 H13A 0.99 . ?
C14 C19 1.531(3) . ?
C14 C15 1.541(3) . ?
C14 H14 1 . ?
C15 C16 1.535(3) . ?
C15 H15B 0.99 . ?
C15 H15A 0.99 . ?
C16 C17 1.528(4) . ?
C16 H16B 0.99 . ?
C16 H16A 0.99 . ?
C17 C18 1.530(3) . ?
C17 H17B 0.99 . ?
C17 H17A 0.99 . ?
C18 C19 1.528(3) . ?
C18 H18B 0.99 . ?
C18 H18A 0.99 . ?
C19 H19B 0.99 . ?
C19 H19A 0.99 . ?
C20 C25 1.534(3) . ?
C20 C21 1.536(3) . ?
C20 H20 1 . ?
C21 C22 1.532(3) . ?
C21 H21B 0.99 . ?
C21 H21A 0.99 . ?
C22 C23 1.522(4) . ?
C22 H22B 0.99 . ?
C22 H22A 0.99 . ?
C23 C24 1.521(4) . ?
C23 H23B 0.99 . ?
C23 H23A 0.99 . ?
C24 C25 1.530(3) . ?
C24 H24B 0.99 . ?
C24 H24A 0.99 . ?
C25 H25B 0.99 . ?
C25 H25A 0.99 . ?
C26 H26C 0.98 . ?
C26 H26B 0.98 . ?
C26 H26A 0.98 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C29 H29C 0.98 . ?
C29 H29B 0.98 . ?
C29 H29A 0.98 . ?
C30 H30C 0.98 . ?
C30 H30B 0.98 . ?
C30 H30A 0.98 . ?
C31 H31C 0.98 . ?
C31 H31B 0.98 . ?
C31 H31A 0.98 . ?
C32 C33 1.506(4) . ?
C32 H32B 0.99 . ?
C32 H32A 0.99 . ?
C33 C34 1.491(4) . ?
C33 H33B 0.99 . ?
C33 H33A 0.99 . ?
C34 C35 1.460(4) . ?
C34 H34B 0.99 . ?
C34 H34A 0.99 . ?
C35 H35B 0.99 . ?
C35 H35A 0.99 . ?
C37 C42 1.522(3) . ?
C37 C38 1.528(3) . ?
C37 H37 1 . ?
C38 C39 1.529(3) . ?
C38 H38B 0.99 . ?
C38 H38A 0.99 . ?
C39 C40 1.523(4) . ?
C39 H39B 0.99 . ?
C39 H39A 0.99 . ?
C40 C41 1.519(4) . ?
C40 H40B 0.99 . ?
C40 H40A 0.99 . ?
C41 C42 1.535(3) . ?
C41 H41B 0.99 . ?
C41 H41A 0.99 . ?
C42 H42B 0.99 . ?
C42 H42A 0.99 . ?
C43 C48 1.527(3) . ?
C43 C44 1.532(3) . ?
C43 H43 1 . ?
C44 C45 1.531(4) . ?
C44 H44B 0.99 . ?
C44 H44A 0.99 . ?
C45 C46 1.523(4) . ?
C45 H45B 0.99 . ?
C45 H45A 0.99 . ?
C46 C47 1.518(3) . ?
C46 H46B 0.99 . ?
C46 H46A 0.99 . ?
C47 C48 1.531(3) . ?
C47 H47B 0.99 . ?
C47 H47A 0.99 . ?
C48 H48B 0.99 . ?
C48 H48A 0.99 . ?
C49 C54 1.529(3) . ?
C49 C50 1.541(3) . ?
C49 H49 1 . ?
C50 C51 1.537(4) . ?
C50 H50B 0.99 . ?
C50 H50A 0.99 . ?
C51 C52 1.517(4) . ?
C51 H51B 0.99 . ?
C51 H51A 0.99 . ?
C52 C53 1.520(4) . ?
C52 H52B 0.99 . ?
C52 H52A 0.99 . ?
C53 C54 1.524(3) . ?
C53 H53B 0.99 . ?
C53 H53A 0.99 . ?
C54 H54B 0.99 . ?
C54 H54A 0.99 . ?
C55 C56 1.530(3) . ?
C55 C60 1.532(3) . ?
C55 H55 1 . ?
C56 C57 1.523(4) . ?
C56 H56B 0.99 . ?
C56 H56A 0.99 . ?
C57 C58 1.526(4) . ?
C57 H57B 0.99 . ?
C57 H57A 0.99 . ?
C58 C59 1.517(4) . ?
C58 H58B 0.99 . ?
C58 H58A 0.99 . ?
C59 C60 1.526(3) . ?
C59 H59B 0.99 . ?
C59 H59A 0.99 . ?
C60 H60B 0.99 . ?
C60 H60A 0.99 . ?
C61 H61C 0.98 . ?
C61 H61B 0.98 . ?
C61 H61A 0.98 . ?
C62 H62C 0.98 . ?
C62 H62B 0.98 . ?
C62 H62A 0.98 . ?
C63 H63C 0.98 . ?
C63 H63B 0.98 . ?
C63 H63A 0.98 . ?
C67 C68 1.503(4) . ?
C67 H67B 0.99 . ?
C67 H67A 0.99 . ?
C68 C69 1.524(4) . ?
C68 H68B 0.99 . ?
C68 H68A 0.99 . ?
C69 C70 1.521(4) . ?
C69 H69B 0.99 . ?
C69 H69A 0.99 . ?
C70 H70B 0.99 . ?
C70 H70A 0.99 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C64A H64D 0.98 . ?
C64A H64E 0.98 . ?
C64A H64F 0.98 . ?
C65A H65D 0.98 . ?
C65A H65E 0.98 . ?
C65A H65F 0.98 . ?
C66A H66D 0.98 . ?
C66A H66E 0.98 . ?
C66A H66F 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 P1 C14 107.03(10) . . ?
C20 P1 C1 101.93(10) . . ?
C14 P1 C1 102.78(9) . . ?
C55 P2 C49 107.26(10) . . ?
C55 P2 C36 102.31(10) . . ?
C49 P2 C36 101.97(10) . . ?
N3 Si1 C27 112.74(12) . . ?
N3 Si1 C28 114.71(11) . . ?
C27 Si1 C28 107.34(13) . . ?
N3 Si1 C26 110.65(11) . . ?
C27 Si1 C26 106.90(14) . . ?
C28 Si1 C26 103.85(13) . . ?
N3 Si2 C29 110.48(13) . . ?
N3 Si2 C31 110.31(11) . . ?
C29 Si2 C31 107.06(15) . . ?
N3 Si2 C30 115.61(11) . . ?
C29 Si2 C30 107.25(14) . . ?
C31 Si2 C30 105.70(13) . . ?
N6 Si3 C63 112.97(13) . . ?
N6 Si3 C62 114.50(13) . . ?
C63 Si3 C62 106.74(17) . . ?
N6 Si3 C61 110.88(11) . . ?
C63 Si3 C61 106.24(17) . . ?
C62 Si3 C61 104.85(14) . . ?
C65A Si4 N6 116.9(6) . . ?
C65A Si4 C66 127.4(6) . . ?
N6 Si4 C66 111.73(17) . . ?
C65A Si4 C64 64.1(6) . . ?
N6 Si4 C64 116.87(16) . . ?
C66 Si4 C64 109.8(3) . . ?
C65A Si4 C66A 116.3(7) . . ?
N6 Si4 C66A 111.8(5) . . ?
C66 Si4 C66A 20.2(4) . . ?
C64 Si4 C66A 123.0(5) . . ?
C65A Si4 C65 40.5(5) . . ?
N6 Si4 C65 109.63(14) . . ?
C66 Si4 C65 104.8(2) . . ?
C64 Si4 C65 102.9(2) . . ?
C66A Si4 C65 86.4(5) . . ?
C65A Si4 C64A 107.8(6) . . ?
N6 Si4 C64A 105.1(4) . . ?
C66 Si4 C64A 76.5(4) . . ?
C64 Si4 C64A 44.7(4) . . ?
C66A Si4 C64A 96.0(6) . . ?
C65 Si4 C64A 141.4(4) . . ?
N3 Mg1 O1 111.38(8) . . ?
N3 Mg1 N2 127.07(8) . . ?
O1 Mg1 N2 108.61(8) . . ?
N3 Mg1 N1 134.88(8) . . ?
O1 Mg1 N1 101.08(8) . . ?
N2 Mg1 N1 65.20(7) . . ?
6 Mg2 O2 108.16(8) . . ?
N6 Mg2 N5 129.91(9) . . ?
O2 Mg2 N5 110.08(8) . . ?
N6 Mg2 N4 135.98(8) . . ?
O2 Mg2 N4 99.93(7) . . ?
N5 Mg2 N4 65.43(7) . . ?
C35 O1 C32 108.85(18) . . ?
C35 O1 Mg1 122.27(14) . . ?
C32 O1 Mg1 128.87(15) . . ?
C67 O2 C70 109.41(17) . . ?
C67 O2 Mg2 126.15(14) . . ?
C70 O2 Mg2 124.42(14) . . ?
C1 N1 C2 123.39(18) . . ?
C1 N1 Mg1 90.06(13) . . ?
C2 N1 Mg1 145.54(14) . . ?
C1 N2 C8 126.00(18) . . ?
C1 N2 Mg1 91.12(13) . . ?
C8 N2 Mg1 141.38(14) . . ?
Si2 N3 Si1 125.41(12) . . ?
Si2 N3 Mg1 116.25(10) . . ?
Si1 N3 Mg1 118.07(11) . . ?
C36 N4 C37 124.51(18) . . ?
C36 N4 Mg2 90.55(13) . . ?
C37 N4 Mg2 144.26(15) . . ?
C36 N5 C43 125.54(19) . . ?
C36 N5 Mg2 90.76(13) . . ?
C43 N5 Mg2 141.97(14) . . ?
Si3 N6 Si4 125.45(12) . . ?
Si3 N6 Mg2 116.95(11) . . ?
Si4 N6 Mg2 117.35(11) . . ?
N2 C1 N1 113.45(19) . . ?
N2 C1 P1 128.43(16) . . ?
N1 C1 P1 118.11(16) . . ?
N1 C2 C3 112.89(19) . . ?
N1 C2 C7 109.18(19) . . ?
C3 C2 C7 110.5(2) . . ?
N1 C2 H2 108 . . ?
C3 C2 H2 108 . . ?
C7 C2 H2 108 . . ?
C2 C3 C4 111.6(2) . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
H3B C3 H3A 108 . . ?
C3 C4 C5 111.4(2) . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
H4B C4 H4A 108 . . ?
C6 C5 C4 110.3(2) . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
H5B C5 H5A 108.1 . . ?
C5 C6 C7 112.4(3) . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
H6B C6 H6A 107.9 . . ?
C6 C7 C2 110.7(2) . . ?
C6 C7 H7B 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C2 C7 H7A 109.5 . . ?
H7B C7 H7A 108.1 . . ?
N2 C8 C9 109.86(18) . . ?
N2 C8 C13 110.33(17) . . ?
C9 C8 C13 109.68(18) . . ?
N2 C8 H8 109 . . ?
C9 C8 H8 109 . . ?
C13 C8 H8 109 . . ?
C8 C9 C10 112.18(19) . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
H9B C9 H9A 107.9 . . ?
C11 C10 C9 111.4(2) . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
H10B C10 H10A 108 . . ?
C10 C11 C12 110.8(2) . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
H11B C11 H11A 108.1 . . ?
C11 C12 C13 110.9(2) . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
H12B C12 H12A 108 . . ?
C8 C13 C12 111.43(19) . . ?
C8 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C8 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
H13B C13 H13A 108 . . ?
C19 C14 C15 109.28(18) . . ?
C19 C14 P1 109.95(14) . . ?
C15 C14 P1 108.47(15) . . ?
C19 C14 H14 109.7 . . ?
C15 C14 H14 109.7 . . ?
P1 C14 H14 109.7 . . ?
C16 C15 C14 112.00(19) . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
H15B C15 H15A 107.9 . . ?
C17 C16 C15 110.87(19) . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
H16B C16 H16A 108.1 . . ?
C16 C17 C18 110.76(19) . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
H17B C17 H17A 108.1 . . ?
C19 C18 C17 111.28(19) . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
H18B C18 H18A 108 . . ?
C18 C19 C14 112.00(18) . . ?
C18 C19 H19B 109.2 . . ?
C14 C19 H19B 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C14 C19 H19A 109.2 . . ?
H19B C19 H19A 107.9 . . ?
C25 C20 C21 110.38(19) . . ?
C25 C20 P1 107.15(15) . . ?
C21 C20 P1 110.39(15) . . ?
C25 C20 H20 109.6 . . ?
C21 C20 H20 109.6 . . ?
P1 C20 H20 109.6 . . ?
C22 C21 C20 111.6(2) . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
H21B C21 H21A 108 . . ?
C23 C22 C21 111.2(2) . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
H22B C22 H22A 108 . . ?
C24 C23 C22 109.9(2) . . ?
C24 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
H23B C23 H23A 108.2 . . ?
C23 C24 C25 110.9(2) . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
H24B C24 H24A 108 . . ?
C24 C25 C20 112.5(2) . . ?
C24 C25 H25B 109.1 . . ?
C20 C25 H25B 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C20 C25 H25A 109.1 . . ?
H25B C25 H25A 107.8 . . ?
Si1 C26 H26C 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29C C29 H29B 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
H29B C29 H29A 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31C C31 H31B 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
H31C C31 H31A 109.5 . . ?
H31B C31 H31A 109.5 . . ?
O1 C32 C33 104.9(2) . . ?
O1 C32 H32B 110.8 . . ?
C33 C32 H32B 110.8 . . ?
O1 C32 H32A 110.8 . . ?
C33 C32 H32A 110.8 . . ?
H32B C32 H32A 108.8 . . ?
C34 C33 C32 102.4(2) . . ?
C34 C33 H33B 111.3 . . ?
C32 C33 H33B 111.3 . . ?
C34 C33 H33A 111.3 . . ?
C32 C33 H33A 111.3 . . ?
H33B C33 H33A 109.2 . . ?
C35 C34 C33 106.8(3) . . ?
C35 C34 H34B 110.4 . . ?
C33 C34 H34B 110.4 . . ?
C35 C34 H34A 110.4 . . ?
C33 C34 H34A 110.4 . . ?
H34B C34 H34A 108.6 . . ?
O1 C35 C34 106.4(2) . . ?
O1 C35 H35B 110.4 . . ?
C34 C35 H35B 110.4 . . ?
O1 C35 H35A 110.4 . . ?
C34 C35 H35A 110.4 . . ?
H35B C35 H35A 108.6 . . ?
N4 C36 N5 113.07(19) . . ?
N4 C36 P2 117.68(15) . . ?
N5 C36 P2 129.24(17) . . ?
N4 C37 C42 109.00(18) . . ?
N4 C37 C38 111.32(17) . . ?
C42 C37 C38 110.27(19) . . ?
N4 C37 H37 108.7 . . ?
C42 C37 H37 108.7 . . ?
C38 C37 H37 108.7 . . ?
C37 C38 C39 111.43(19) . . ?
C37 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
H38B C38 H38A 108 . . ?
C40 C39 C38 111.4(2) . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39A 109.4 . . ?
H39B C39 H39A 108 . . ?
C41 C40 C39 110.3(2) . . ?
C41 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
H40B C40 H40A 108.1 . . ?
C40 C41 C42 110.6(2) . . ?
C40 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
H41B C41 H41A 108.1 . . ?
C37 C42 C41 112.2(2) . . ?
C37 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C37 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
H42B C42 H42A 107.9 . . ?
N5 C43 C48 110.65(18) . . ?
N5 C43 C44 109.87(18) . . ?
C48 C43 C44 109.66(18) . . ?
N5 C43 H43 108.9 . . ?
C48 C43 H43 108.9 . . ?
C44 C43 H43 108.9 . . ?
C45 C44 C43 112.0(2) . . ?
C45 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
H44B C44 H44A 107.9 . . ?
C46 C45 C44 111.1(2) . . ?
C46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
H45B C45 H45A 108 . . ?
C47 C46 C45 110.3(2) . . ?
C47 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
H46B C46 H46A 108.1 . . ?
C46 C47 C48 111.5(2) . . ?
C46 C47 H47B 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47A 109.3 . . ?
H47B C47 H47A 108 . . ?
C43 C48 C47 112.30(19) . . ?
C43 C48 H48B 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C43 C48 H48A 109.1 . . ?
C47 C48 H48A 109.1 . . ?
H48B C48 H48A 107.9 . . ?
C54 C49 C50 108.86(19) . . ?
C54 C49 P2 110.68(16) . . ?
C50 C49 P2 110.29(16) . . ?
C54 C49 H49 109 . . ?
C50 C49 H49 109 . . ?
P2 C49 H49 109 . . ?
C51 C50 C49 111.7(2) . . ?
C51 C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C51 C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
H50B C50 H50A 107.9 . . ?
C52 C51 C50 111.8(2) . . ?
C52 C51 H51B 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51A 109.3 . . ?
H51B C51 H51A 107.9 . . ?
C51 C52 C53 111.1(2) . . ?
C51 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
H52B C52 H52A 108 . . ?
C52 C53 C54 111.5(2) . . ?
C52 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
H53B C53 H53A 108 . . ?
C53 C54 C49 112.7(2) . . ?
C53 C54 H54B 109 . . ?
C49 C54 H54B 109 . . ?
C53 C54 H54A 109 . . ?
C49 C54 H54A 109 . . ?
H54B C54 H54A 107.8 . . ?
C56 C55 C60 109.8(2) . . ?
C56 C55 P2 109.31(16) . . ?
C60 C55 P2 109.07(16) . . ?
C56 C55 H55 109.6 . . ?
C60 C55 H55 109.6 . . ?
P2 C55 H55 109.6 . . ?
C57 C56 C55 112.9(2) . . ?
C57 C56 H56B 109 . . ?
C55 C56 H56B 109 . . ?
C57 C56 H56A 109 . . ?
C55 C56 H56A 109 . . ?
H56B C56 H56A 107.8 . . ?
C56 C57 C58 111.5(2) . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
H57B C57 H57A 108 . . ?
C59 C58 C57 110.3(2) . . ?
C59 C58 H58B 109.6 . . ?
C57 C58 H58B 109.6 . . ?
C59 C58 H58A 109.6 . . ?
C57 C58 H58A 109.6 . . ?
H58B C58 H58A 108.1 . . ?
C58 C59 C60 111.2(2) . . ?
C58 C59 H59B 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C58 C59 H59A 109.4 . . ?
C60 C59 H59A 109.4 . . ?
H59B C59 H59A 108 . . ?
C59 C60 C55 112.18(19) . . ?
C59 C60 H60B 109.2 . . ?
C55 C60 H60B 109.2 . . ?
C59 C60 H60A 109.2 . . ?
C55 C60 H60A 109.2 . . ?
H60B C60 H60A 107.9 . . ?
Si3 C61 H61C 109.5 . . ?
Si3 C61 H61B 109.5 . . ?
H61C C61 H61B 109.5 . . ?
Si3 C61 H61A 109.5 . . ?
H61C C61 H61A 109.5 . . ?
H61B C61 H61A 109.5 . . ?
Si3 C62 H62C 109.5 . . ?
Si3 C62 H62B 109.5 . . ?
H62C C62 H62B 109.5 . . ?
Si3 C62 H62A 109.5 . . ?
H62C C62 H62A 109.5 . . ?
H62B C62 H62A 109.5 . . ?
Si3 C63 H63C 109.5 . . ?
Si3 C63 H63B 109.5 . . ?
H63C C63 H63B 109.5 . . ?
Si3 C63 H63A 109.5 . . ?
H63C C63 H63A 109.5 . . ?
H63B C63 H63A 109.5 . . ?
O2 C67 C68 105.0(2) . . ?
O2 C67 H67B 110.8 . . ?
C68 C67 H67B 110.8 . . ?
O2 C67 H67A 110.8 . . ?
C68 C67 H67A 110.8 . . ?
H67B C67 H67A 108.8 . . ?
C67 C68 C69 101.8(2) . . ?
C67 C68 H68B 111.4 . . ?
C69 C68 H68B 111.4 . . ?
C67 C68 H68A 111.4 . . ?
C69 C68 H68A 111.4 . . ?
H68B C68 H68A 109.3 . . ?
C70 C69 C68 102.8(2) . . ?
C70 C69 H69B 111.2 . . ?
C68 C69 H69B 111.2 . . ?
C70 C69 H69A 111.2 . . ?
C68 C69 H69A 111.2 . . ?
H69B C69 H69A 109.1 . . ?
O2 C70 C69 105.5(2) . . ?
O2 C70 H70B 110.6 . . ?
C69 C70 H70B 110.6 . . ?
O2 C70 H70A 110.6 . . ?
C69 C70 H70A 110.6 . . ?
H70B C70 H70A 108.8 . . ?
Si4 C64 H64A 109.5 . . ?
Si4 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si4 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si4 C65 H65A 109.5 . . ?
Si4 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si4 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si4 C66 H66A 109.5 . . ?
Si4 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si4 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si4 C64A H64D 109.5 . . ?
Si4 C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
Si4 C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
Si4 C65A H65D 109.5 . . ?
Si4 C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
Si4 C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
Si4 C66A H66D 109.5 . . ?
Si4 C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
Si4 C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?

#===END
_database_code_depnum_ccdc_archive 'CCDC 996739'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Mg(L)2(THF)2-oct1907

_audit_creation_date             2007-10-24T09:39:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H74 Mg N4 O2, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H90 Mg N4 O4'
_chemical_formula_weight         907.63
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2342(4)
_cell_length_b                   18.1902(5)
_cell_length_c                   11.2111(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.366(2)
_cell_angle_gamma                90
_cell_volume                     2687.05(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12152
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      26.022
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.08899
_diffrn_orient_matrix_ub_12      0.104E-4
_diffrn_orient_matrix_ub_13      0.157786E-1
_diffrn_orient_matrix_ub_21      -0.103496E-1
_diffrn_orient_matrix_ub_22      -0.3195E-3
_diffrn_orient_matrix_ub_23      0.742348E-1
_diffrn_orient_matrix_ub_31      0.77E-4
_diffrn_orient_matrix_ub_32      -0.549737E-1
_diffrn_orient_matrix_ub_33      -0.4285E-3
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_number            21429
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_full        26.17
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_reflns_number_total             5265
_reflns_number_gt                3854
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_special_details          
;
One cyclohexyl group and the coordinated THF group are disordered with the
two components required to have the SAME geometry.  For the THF solvate it
was impossible to distinguish the position of the oxygen atom and all atom 
sites were set at 80% carbon, 20% oxygen; in addition there was 
conformational disorder of the solvate. All disordered atoms were left 
isotropic.
 
Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1323P)²+3.5038P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5265
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_gt           0.087
_refine_ls_wR_factor_ref         0.2575
_refine_ls_wR_factor_gt          0.2316
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.06

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg 0.5 0.5 0 0.0306(3) Uani 1 2 d S . .
N1 N 0.38738(17) 0.58079(12) 0.0375(2) 0.0321(5) Uani 1 1 d . A .
N2 N 0.36244(16) 0.46108(12) 0.0729(2) 0.0315(5) Uani 1 1 d . A .
C1 C 0.32810(19) 0.52929(15) 0.0770(2) 0.0289(6) Uani 1 1 d . A .
C8 C 0.3578(2) 0.65814(15) 0.0337(2) 0.0332(6) Uani 1 1 d . . .
H8 H 0.2972 0.6642 0.0798 0.04 Uiso 1 1 calc R B .
C9 C 0.3292(3) 0.68261(18) -0.0950(3) 0.0479(8) Uani 1 1 d . B .
H9A H 0.2698 0.6538 -0.1288 0.058 Uiso 1 1 calc R . .
H9B H 0.3863 0.6719 -0.1434 0.058 Uiso 1 1 calc R . .
C10 C 0.3039(3) 0.76434(19) -0.1046(3) 0.0541(9) Uani 1 1 d . . .
H10A H 0.2905 0.7781 -0.1901 0.065 Uiso 1 1 calc R B .
H10B H 0.2417 0.7744 -0.0647 0.065 Uiso 1 1 calc R . .
C11 C 0.3910(3) 0.81057(19) -0.0467(3) 0.0542(9) Uani 1 1 d . B .
H11A H 0.4515 0.8043 -0.0915 0.065 Uiso 1 1 calc R . .
H11B H 0.3717 0.8632 -0.0499 0.065 Uiso 1 1 calc R . .
C12 C 0.4163(3) 0.78767(18) 0.0818(3) 0.0576(10) Uani 1 1 d . . .
H12A H 0.3575 0.7977 0.1278 0.069 Uiso 1 1 calc R B .
H12B H 0.4744 0.817 0.1175 0.069 Uiso 1 1 calc R . .
C13 C 0.4429(3) 0.70595(17) 0.0910(3) 0.0486(8) Uani 1 1 d . B .
H13A H 0.5054 0.6968 0.0512 0.058 Uiso 1 1 calc R . .
H13B H 0.4568 0.6923 0.1765 0.058 Uiso 1 1 calc R . .
C14 C 0.22900(19) 0.54802(15) 0.1269(2) 0.0303(6) Uani 1 1 d . . .
C15 C 0.2252(2) 0.55824(18) 0.2480(3) 0.0400(7) Uani 1 1 d . B .
H15 H 0.285 0.5512 0.3006 0.048 Uiso 1 1 calc R . .
C16 C 0.1360(2) 0.57861(19) 0.2952(3) 0.0444(8) Uani 1 1 d . . .
H16 H 0.1358 0.5858 0.3791 0.053 Uiso 1 1 calc R B .
C17 C 0.0475(2) 0.58856(17) 0.2214(3) 0.0424(7) Uani 1 1 d . B .
C18 C 0.0508(2) 0.57745(19) 0.0993(3) 0.0465(8) Uani 1 1 d . . .
H18 H -0.0092 0.5837 0.0469 0.056 Uiso 1 1 calc R B .
C19 C 0.1399(2) 0.55742(18) 0.0525(3) 0.0413(7) Uani 1 1 d . B .
H19 H 0.1402 0.55 -0.0314 0.05 Uiso 1 1 calc R . .
C20 C -0.0499(3) 0.6104(2) 0.2724(4) 0.0655(11) Uani 1 1 d . . .
H20A H -0.0377 0.6149 0.3596 0.098 Uiso 0.5 1 calc PR B .
H20B H -0.1017 0.5728 0.2523 0.098 Uiso 0.5 1 calc PR . .
H20C H -0.0733 0.6577 0.2382 0.098 Uiso 0.5 1 calc PR . .
H20D H -0.1041 0.6154 0.2071 0.098 Uiso 0.5 1 calc PR . .
H20E H -0.0401 0.6575 0.3144 0.098 Uiso 0.5 1 calc PR . .
H20F H -0.0685 0.5726 0.3286 0.098 Uiso 0.5 1 calc PR . .
C2 C 0.3004(5) 0.3978(3) 0.1023(6) 0.0287(18) Uiso 0.663(10) 1 d P A 1
H2 H 0.244 0.4165 0.1475 0.034 Uiso 0.663(10) 1 calc PR A 1
C3 C 0.2548(5) 0.3580(3) -0.0043(5) 0.0400(14) Uiso 0.663(10) 1 d P A 1
H3A H 0.3095 0.3444 -0.0547 0.048 Uiso 0.663(10) 1 calc PR A 1
H3B H 0.2081 0.3918 -0.0518 0.048 Uiso 0.663(10) 1 calc PR A 1
C4 C 0.1969(5) 0.2893(3) 0.0226(6) 0.0525(16) Uiso 0.663(10) 1 d P A 1
H4A H 0.1735 0.264 -0.0531 0.063 Uiso 0.663(10) 1 calc PR A 1
H4B H 0.1365 0.3026 0.0638 0.063 Uiso 0.663(10) 1 calc PR A 1
C5 C 0.2648(5) 0.2380(3) 0.1020(7) 0.0554(17) Uiso 0.663(10) 1 d P A 1
H5A H 0.2251 0.1943 0.1219 0.067 Uiso 0.663(10) 1 calc PR A 1
H5B H 0.3213 0.2209 0.0569 0.067 Uiso 0.663(10) 1 calc PR A 1
C6 C 0.3079(4) 0.2742(4) 0.2160(6) 0.0520(16) Uiso 0.663(10) 1 d P A 1
H6A H 0.3545 0.2398 0.2623 0.062 Uiso 0.663(10) 1 calc PR A 1
H6B H 0.2523 0.2869 0.2656 0.062 Uiso 0.663(10) 1 calc PR A 1
C7 C 0.3670(4) 0.3456(3) 0.1865(6) 0.0432(14) Uiso 0.663(10) 1 d P A 1
H7A H 0.3889 0.3718 0.262 0.052 Uiso 0.663(10) 1 calc PR A 1
H7B H 0.4285 0.3319 0.1478 0.052 Uiso 0.663(10) 1 calc PR A 1
O1 O 0.5771(3) 0.5197(3) 0.1861(4) 0.0325(12) Uiso 0.609(13) 1 d P B 1
C21 C 0.5220(4) 0.5223(5) 0.2939(5) 0.0382(15) Uiso 0.609(13) 1 d P B 1
H21A H 0.472 0.4817 0.2926 0.046 Uiso 0.609(13) 1 calc PR B 1
H21B H 0.4854 0.5695 0.2978 0.046 Uiso 0.609(13) 1 calc PR B 1
C22 C 0.5982(5) 0.5146(5) 0.3981(6) 0.0516(18) Uiso 0.609(13) 1 d P B 1
H22A H 0.5757 0.4776 0.4548 0.062 Uiso 0.609(13) 1 calc PR B 1
H22B H 0.608 0.5621 0.4406 0.062 Uiso 0.609(13) 1 calc PR B 1
C23 C 0.6951(4) 0.4906(4) 0.3510(5) 0.0435(16) Uiso 0.609(13) 1 d P B 1
H23A H 0.7026 0.4365 0.3549 0.052 Uiso 0.609(13) 1 calc PR B 1
H23B H 0.7545 0.5136 0.3966 0.052 Uiso 0.609(13) 1 calc PR B 1
C24 C 0.6836(4) 0.5177(4) 0.2200(5) 0.0356(14) Uiso 0.609(13) 1 d P B 1
H24A H 0.7137 0.5672 0.2139 0.043 Uiso 0.609(13) 1 calc PR B 1
H24B H 0.7177 0.4835 0.1679 0.043 Uiso 0.609(13) 1 calc PR B 1
C25 C 0.0839(4) 0.7959(3) 0.1427(5) 0.1052(16) Uiso 0.489(9) 1 d P C 1
H25A H 0.1583 0.8008 0.16 0.126 Uiso 0.489(9) 1 calc PR C 1
H25B H 0.0683 0.7457 0.1125 0.126 Uiso 0.489(9) 1 calc PR C 1
C26 C 0.0465(7) 0.8486(4) 0.0590(7) 0.072(2) Uiso 0.489(9) 1 d P C 1
H26A H 0.0083 0.8236 -0.0096 0.086 Uiso 0.489(9) 1 calc PR C 1
H26B H 0.1041 0.875 0.0283 0.086 Uiso 0.489(9) 1 calc PR C 1
C27 C -0.0183(8) 0.9003(5) 0.1095(8) 0.092(3) Uiso 0.489(9) 1 d P C 1
H27A H -0.0898 0.8924 0.0776 0.11 Uiso 0.489(9) 1 calc PR C 1
H27B H 0.0014 0.9512 0.0904 0.11 Uiso 0.489(9) 1 calc PR C 1
C28 C -0.0063(5) 0.8883(4) 0.2359(6) 0.1174(19) Uiso 0.489(9) 1 d P C 1
H28A H -0.0719 0.8946 0.2705 0.141 Uiso 0.489(9) 1 calc PR C 1
H28B H 0.0433 0.9234 0.2752 0.141 Uiso 0.489(9) 1 calc PR C 1
C29 C 0.0310(4) 0.8112(3) 0.2528(5) 0.1039(16) Uiso 0.489(9) 1 d P C 1
H29A H -0.0262 0.7768 0.2588 0.125 Uiso 0.489(9) 1 calc PR C 1
H29B H 0.0786 0.8069 0.3259 0.125 Uiso 0.489(9) 1 calc PR C 1
C2A C 0.3089(10) 0.4010(7) 0.1256(12) 0.031(4) Uiso 0.337(10) 1 d P A 2
H2A H 0.2442 0.4213 0.1513 0.038 Uiso 0.337(10) 1 calc PR A 2
C3A C 0.2801(13) 0.3444(8) 0.0199(14) 0.063(4) Uiso 0.337(10) 1 d P A 2
H3A1 H 0.2372 0.3695 -0.0449 0.076 Uiso 0.337(10) 1 calc PR A 2
H3A2 H 0.3428 0.3277 -0.0135 0.076 Uiso 0.337(10) 1 calc PR A 2
C4A C 0.2217(10) 0.2762(7) 0.0637(12) 0.054(3) Uiso 0.337(10) 1 d P A 2
H4A1 H 0.1556 0.2916 0.0901 0.065 Uiso 0.337(10) 1 calc PR A 2
H4A2 H 0.209 0.2402 -0.0021 0.065 Uiso 0.337(10) 1 calc PR A 2
C5A C 0.2857(8) 0.2429(6) 0.1648(12) 0.044(3) Uiso 0.337(10) 1 d P A 2
H5A1 H 0.3506 0.2261 0.1368 0.053 Uiso 0.337(10) 1 calc PR A 2
H5A2 H 0.2506 0.1997 0.1952 0.053 Uiso 0.337(10) 1 calc PR A 2
C6A C 0.3068(9) 0.2988(7) 0.2651(13) 0.056(3) Uiso 0.337(10) 1 d P A 2
H6A1 H 0.2418 0.3136 0.2951 0.068 Uiso 0.337(10) 1 calc PR A 2
H6A2 H 0.3492 0.2755 0.3321 0.068 Uiso 0.337(10) 1 calc PR A 2
C7A C 0.3605(9) 0.3668(7) 0.2251(12) 0.049(3) Uiso 0.337(10) 1 d P A 2
H7A1 H 0.3682 0.4022 0.2923 0.059 Uiso 0.337(10) 1 calc PR A 2
H7A2 H 0.4293 0.3529 0.2053 0.059 Uiso 0.337(10) 1 calc PR A 2
O1A O 0.5720(5) 0.5000(5) 0.1920(5) 0.0288(18) Uiso 0.391(13) 1 d P B 2
C21A C 0.5319(6) 0.5479(7) 0.2875(7) 0.035(2) Uiso 0.391(13) 1 d P B 2
H21C H 0.5261 0.5994 0.2591 0.042 Uiso 0.391(13) 1 calc PR B 2
H21D H 0.4636 0.5308 0.3043 0.042 Uiso 0.391(13) 1 calc PR B 2
C22A C 0.6008(7) 0.5439(7) 0.3954(8) 0.040(2) Uiso 0.391(13) 1 d P B 2
H22C H 0.5798 0.505 0.4497 0.048 Uiso 0.391(13) 1 calc PR B 2
H22D H 0.604 0.5915 0.4385 0.048 Uiso 0.391(13) 1 calc PR B 2
C23A C 0.6982(8) 0.5263(8) 0.3508(9) 0.054(3) Uiso 0.391(13) 1 d P B 2
H23C H 0.7378 0.4932 0.4076 0.065 Uiso 0.391(13) 1 calc PR B 2
H23D H 0.738 0.5717 0.3419 0.065 Uiso 0.391(13) 1 calc PR B 2
C24A C 0.6762(6) 0.4894(7) 0.2323(8) 0.037(2) Uiso 0.391(13) 1 d P B 2
H24C H 0.7195 0.5106 0.1736 0.045 Uiso 0.391(13) 1 calc PR B 2
H24D H 0.6912 0.4362 0.2401 0.045 Uiso 0.391(13) 1 calc PR B 2
C25A C 0.0839(4) 0.7959(3) 0.1427(5) 0.1052(16) Uiso 0.311(9) 1 d P C 2
H25C H 0.1483 0.7693 0.1639 0.126 Uiso 0.311(9) 1 calc PR C 2
H25D H 0.0403 0.7656 0.0853 0.126 Uiso 0.311(9) 1 calc PR C 2
C26A C 0.1020(9) 0.8615(5) 0.0947(9) 0.061(3) Uiso 0.311(9) 1 d P C 2
H26C H 0.176 0.871 0.1037 0.074 Uiso 0.311(9) 1 calc PR C 2
H26D H 0.0796 0.8604 0.008 0.074 Uiso 0.311(9) 1 calc PR C 2
C27A C 0.0562(14) 0.9139(9) 0.1441(14) 0.110(5) Uiso 0.311(9) 1 d P C 2
H27C H 0.0128 0.9405 0.0817 0.131 Uiso 0.311(9) 1 calc PR C 2
H27D H 0.1073 0.949 0.1807 0.131 Uiso 0.311(9) 1 calc PR C 2
C28A C -0.0063(5) 0.8883(4) 0.2359(6) 0.1174(19) Uiso 0.311(9) 1 d P C 2
H28C H -0.0795 0.8898 0.2076 0.141 Uiso 0.311(9) 1 calc PR C 2
H28D H 0.0058 0.9174 0.3105 0.141 Uiso 0.311(9) 1 calc PR C 2
C29A C 0.0310(4) 0.8112(3) 0.2528(5) 0.1039(16) Uiso 0.311(9) 1 d P C 2
H29C H -0.0262 0.7768 0.2588 0.125 Uiso 0.311(9) 1 calc PR C 2
H29D H 0.0786 0.8069 0.3259 0.125 Uiso 0.311(9) 1 calc PR C 2
O25 O 0.0839(4) 0.7959(3) 0.1427(5) 0.1052(16) Uiso 0.2 1 d P C 3
O26 O 0.0465(7) 0.8486(4) 0.0590(7) 0.072(2) Uiso 0.122(2) 1 d P C 3
O27 O -0.0183(8) 0.9003(5) 0.1095(8) 0.092(3) Uiso 0.122(2) 1 d P C 3
O28 O -0.0063(5) 0.8883(4) 0.2359(6) 0.1174(19) Uiso 0.2 1 d P C 3
O29 O 0.0310(4) 0.8112(3) 0.2528(5) 0.1039(16) Uiso 0.2 1 d P C 3
O26A O 0.1020(9) 0.8615(5) 0.0947(9) 0.061(3) Uiso 0.078(2) 1 d P C 3
O27A O 0.0562(14) 0.9139(9) 0.1441(14) 0.110(5) Uiso 0.078(2) 1 d P C 3



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg N1 2.162(2) 3_665 ?
Mg N1 2.162(2) . ?
Mg N2 2.182(2) 3_665 ?
Mg N2 2.182(2) . ?
Mg O1 2.264(4) 3_665 ?
Mg O1 2.264(4) . ?
Mg O1A 2.271(6) . ?
Mg O1A 2.271(6) 3_665 ?
N1 C1 1.324(4) . ?
N1 C8 1.460(4) . ?
N2 C1 1.324(3) . ?
N2 C2A 1.457(13) . ?
N2 C2 1.469(7) . ?
C1 C14 1.512(3) . ?
C8 C13 1.518(4) . ?
C8 C9 1.523(4) . ?
C8 H8 1 . ?
C9 C10 1.526(4) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.522(5) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.507(5) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.529(5) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.376(4) . ?
C14 C19 1.389(4) . ?
C15 C16 1.388(4) . ?
C15 H15 0.95 . ?
C16 C17 1.381(5) . ?
C16 H16 0.95 . ?
C17 C18 1.389(5) . ?
C17 C20 1.511(4) . ?
C18 C19 1.383(4) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C20 H20D 0.98 . ?
C20 H20E 0.98 . ?
C20 H20F 0.98 . ?
C2 C3 1.478(9) . ?
C2 C7 1.553(8) . ?
C2 H2 1 . ?
C3 C4 1.511(8) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.523(9) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.503(9) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C7 1.567(8) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
O1 C24 1.426(7) . ?
O1 C21 1.469(7) . ?
C21 C22 1.477(9) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.497(9) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.543(8) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.399(9) . ?
C25 C29 1.501(7) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.425(10) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.427(10) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.492(8) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C2A C7A 1.399(17) . ?
C2A C3A 1.588(19) . ?
C2A H2A 1 . ?
C3A C4A 1.565(19) . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
C4A C5A 1.479(17) . ?
C4A H4A1 0.99 . ?
C4A H4A2 0.99 . ?
C5A C6A 1.523(16) . ?
C5A H5A1 0.99 . ?
C5A H5A2 0.99 . ?
C6A C7A 1.514(15) . ?
C6A H6A1 0.99 . ?
C6A H6A2 0.99 . ?
C7A H7A1 0.99 . ?
C7A H7A2 0.99 . ?
O1A C24A 1.423(10) . ?
O1A C21A 1.515(11) . ?
C21A C22A 1.447(12) . ?
C21A H21C 0.99 . ?
C21A H21D 0.99 . ?
C22A C23A 1.461(13) . ?
C22A H22C 0.99 . ?
C22A H22D 0.99 . ?
C23A C24A 1.492(14) . ?
C23A H23C 0.99 . ?
C23A H23D 0.99 . ?
C24A H24C 0.99 . ?
C24A H24D 0.99 . ?
C26A C27A 1.283(17) . ?
C26A H26C 0.99 . ?
C26A H26D 0.99 . ?
C27A H27C 0.99 . ?
C27A H27D 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg N1 180.00(8) 3_665 . ?
N1 Mg N2 62.18(8) 3_665 3_665 ?
N1 Mg N2 117.82(8) . 3_665 ?
N1 Mg N2 117.82(8) 3_665 . ?
N1 Mg N2 62.18(8) . . ?
N2 Mg N2 180 3_665 . ?
N1 Mg O1 88.44(13) 3_665 3_665 ?
N1 Mg O1 91.56(13) . 3_665 ?
N2 Mg O1 91.49(13) 3_665 3_665 ?
N2 Mg O1 88.51(14) . 3_665 ?
N1 Mg O1 91.56(13) 3_665 . ?
N1 Mg O1 88.44(13) . . ?
N2 Mg O1 88.51(14) 3_665 . ?
N2 Mg O1 91.49(13) . . ?
O1 Mg O1 180.0(3) 3_665 . ?
N1 Mg O1A 87.04(18) 3_665 . ?
N1 Mg O1A 92.96(18) . . ?
N2 Mg O1A 93.67(19) 3_665 . ?
N2 Mg O1A 86.33(19) . . ?
N1 Mg O1A 92.96(18) 3_665 3_665 ?
N1 Mg O1A 87.04(18) . 3_665 ?
N2 Mg O1A 86.33(19) 3_665 3_665 ?
N2 Mg O1A 93.67(19) . 3_665 ?
C1 N1 C8 121.8(2) . . ?
C1 N1 Mg 91.43(16) . . ?
C8 N1 Mg 146.80(18) . . ?
C1 N2 C2A 120.5(6) . . ?
C1 N2 C2 121.7(3) . . ?
C1 N2 Mg 90.58(16) . . ?
C2A N2 Mg 148.1(5) . . ?
C2 N2 Mg 147.3(3) . . ?
N2 C1 N1 115.8(2) . . ?
N2 C1 C14 122.5(2) . . ?
N1 C1 C14 121.7(2) . . ?
N1 C8 C13 110.7(2) . . ?
N1 C8 C9 110.6(2) . . ?
C13 C8 C9 110.1(3) . . ?
N1 C8 H8 108.5 . . ?
C13 C8 H8 108.5 . . ?
C9 C8 H8 108.5 . . ?
C8 C9 C10 112.7(3) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 110.8(3) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 110.3(3) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 111.3(3) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108 . . ?
C8 C13 C12 111.8(3) . . ?
C8 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C8 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C19 117.9(3) . . ?
C15 C14 C1 120.5(2) . . ?
C19 C14 C1 121.5(2) . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 117.9(3) . . ?
C16 C17 C20 120.9(3) . . ?
C18 C17 C20 121.2(3) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C20 H20D 109.5 . . ?
H20A C20 H20D 141.1 . . ?
H20B C20 H20D 56.3 . . ?
H20C C20 H20D 56.3 . . ?
C17 C20 H20E 109.5 . . ?
H20A C20 H20E 56.3 . . ?
H20B C20 H20E 141.1 . . ?
H20C C20 H20E 56.3 . . ?
H20D C20 H20E 109.5 . . ?
C17 C20 H20F 109.5 . . ?
H20A C20 H20F 56.3 . . ?
H20B C20 H20F 56.3 . . ?
H20C C20 H20F 141.1 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
N2 C2 C3 113.4(5) . . ?
N2 C2 C7 108.6(4) . . ?
C3 C2 C7 111.0(5) . . ?
N2 C2 H2 107.9 . . ?
C3 C2 H2 107.9 . . ?
C7 C2 H2 107.9 . . ?
C2 C3 C4 114.8(5) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 C5 109.9(5) . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C4 112.6(5) . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 C7 109.9(5) . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C2 C7 C6 111.7(4) . . ?
C2 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C2 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C24 O1 C21 109.6(4) . . ?
C24 O1 Mg 126.2(3) . . ?
C21 O1 Mg 123.2(3) . . ?
O1 C21 C22 107.0(5) . . ?
O1 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O1 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 C23 107.0(5) . . ?
C21 C22 H22A 110.3 . . ?
C23 C22 H22A 110.3 . . ?
C21 C22 H22B 110.3 . . ?
C23 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
C22 C23 C24 103.4(5) . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
C24 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
O1 C24 C23 105.6(4) . . ?
O1 C24 H24A 110.6 . . ?
C23 C24 H24A 110.6 . . ?
O1 C24 H24B 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
C26 C25 C29 105.1(5) . . ?
C26 C25 H25A 110.7 . . ?
C29 C25 H25A 110.7 . . ?
C26 C25 H25B 110.7 . . ?
C29 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C25 C26 C27 112.0(6) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 106.1(7) . . ?
C26 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C27 C28 C29 105.9(6) . . ?
C27 C28 H28A 110.5 . . ?
C29 C28 H28A 110.5 . . ?
C27 C28 H28B 110.5 . . ?
C29 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C28 C29 C25 104.1(5) . . ?
C28 C29 H29A 110.9 . . ?
C25 C29 H29A 110.9 . . ?
C28 C29 H29B 110.9 . . ?
C25 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
C7A C2A N2 116.0(10) . . ?
C7A C2A C3A 111.9(11) . . ?
N2 C2A C3A 106.0(9) . . ?
C7A C2A H2A 107.6 . . ?
N2 C2A H2A 107.6 . . ?
C3A C2A H2A 107.6 . . ?
C4A C3A C2A 111.7(11) . . ?
C4A C3A H3A1 109.3 . . ?
C2A C3A H3A1 109.3 . . ?
C4A C3A H3A2 109.3 . . ?
C2A C3A H3A2 109.3 . . ?
H3A1 C3A H3A2 107.9 . . ?
C5A C4A C3A 107.5(11) . . ?
C5A C4A H4A1 110.2 . . ?
C3A C4A H4A1 110.2 . . ?
C5A C4A H4A2 110.2 . . ?
C3A C4A H4A2 110.2 . . ?
H4A1 C4A H4A2 108.5 . . ?
C4A C5A C6A 110.2(9) . . ?
C4A C5A H5A1 109.6 . . ?
C6A C5A H5A1 109.6 . . ?
C4A C5A H5A2 109.6 . . ?
C6A C5A H5A2 109.6 . . ?
H5A1 C5A H5A2 108.1 . . ?
C7A C6A C5A 112.7(10) . . ?
C7A C6A H6A1 109.1 . . ?
C5A C6A H6A1 109.1 . . ?
C7A C6A H6A2 109.1 . . ?
C5A C6A H6A2 109.1 . . ?
H6A1 C6A H6A2 107.8 . . ?
C2A C7A C6A 113.1(10) . . ?
C2A C7A H7A1 109 . . ?
C6A C7A H7A1 109 . . ?
C2A C7A H7A2 109 . . ?
C6A C7A H7A2 109 . . ?
H7A1 C7A H7A2 107.8 . . ?
C24A O1A C21A 104.3(6) . . ?
C24A O1A Mg 127.6(5) . . ?
C21A O1A Mg 121.7(5) . . ?
C22A C21A O1A 109.1(7) . . ?
C22A C21A H21C 109.9 . . ?
O1A C21A H21C 109.9 . . ?
C22A C21A H21D 109.9 . . ?
O1A C21A H21D 109.9 . . ?
H21C C21A H21D 108.3 . . ?
C21A C22A C23A 103.4(7) . . ?
C21A C22A H22C 111.1 . . ?
C23A C22A H22C 111.1 . . ?
C21A C22A H22D 111.1 . . ?
C23A C22A H22D 111.1 . . ?
H22C C22A H22D 109 . . ?
C22A C23A C24A 107.4(8) . . ?
C22A C23A H23C 110.2 . . ?
C24A C23A H23C 110.2 . . ?
C22A C23A H23D 110.2 . . ?
C24A C23A H23D 110.2 . . ?
H23C C23A H23D 108.5 . . ?
O1A C24A C23A 108.9(7) . . ?
O1A C24A H24C 109.9 . . ?
C23A C24A H24C 109.9 . . ?
O1A C24A H24D 109.9 . . ?
C23A C24A H24D 109.9 . . ?
H24C C24A H24D 108.3 . . ?
C27A C26A H26C 109.2 . . ?
C27A C26A H26D 109.2 . . ?
H26C C26A H26D 107.9 . . ?
C26A C27A H27C 109 . . ?
C26A C27A H27D 109 . . ?
H27C C27A H27D 107.8 . . ?

#===END

_database_code_depnum_ccdc_archive 'CCDC 996740'
